NP-MRD: Showing NP-Card for Indole-diterpenoid 4 (NP0043905)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-22 17:28:27 UTC

Updated at

2021-06-22 17:28:28 UTC

NP-MRD ID

NP0043905

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Indole-diterpenoid 4

Description

CHEMBL2408943 belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Indole-diterpenoid 4 is found in Rhizophora apiculata. It was first documented in 2013 (PMID: 23886345). Based on a literature review very few articles have been published on CHEMBL2408943.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117003D          

 66 71  0  0  0  0            999 V2000
    5.6402    1.9788    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6245    0.5625    0.6991 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7668    0.4375    2.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8273   -0.1697    0.0932 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8953   -0.1635   -1.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773   -0.1283    0.3228 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2618    0.3307    1.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790   -0.6350    0.8509 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2169   -0.5579    1.9181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1330   -1.0213    1.4913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6007   -0.3836    0.2011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5749    1.1221    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3520   -0.8148   -0.8771 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2910   -2.2223   -0.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266   -0.3108   -2.2378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4237   -0.6245   -2.6263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2703   -0.1353   -1.5377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7429   -0.4844   -1.6023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1291    0.0178   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593   -0.1410    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4110    0.3214    1.8541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6596    0.7555    1.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5219    1.3243    2.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8072    1.7021    2.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2836    1.5273    1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4429    0.9647    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1498    0.5875    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712   -0.7676   -0.1785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2295   -2.2415   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514   -0.4766   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543   -0.0219   -1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    0.3036   -1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506    0.8915   -1.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563    2.4006   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448    2.0970   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    2.6606    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3030    1.2283    2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7746    0.2867    0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8268   -1.2396    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9505   -1.0363   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4717   -1.2153    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250   -1.6241    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   -1.2573    2.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    0.4395    2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331   -2.1418    1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -0.8814    2.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998    1.4305    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    1.6425   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139    1.5636    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644   -2.5006   -1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287   -0.8530   -2.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    0.7587   -2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177    0.0342   -3.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547   -1.6425   -2.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.9726   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465   -1.5560   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982    0.1080   -2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230    0.3382    2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    1.4821    3.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4565    2.1427    3.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2971    1.8322    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7837    0.8163   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796   -2.8858    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669   -2.4453    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -2.6295   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    0.1467   -2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  6  0  0  0
 13 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32  6  1  0  0  0  0
 30  8  1  0  0  0  0
 28 11  1  0  0  0  0
 28 17  1  0  0  0  0
 27 19  1  0  0  0  0
 27 22  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  6  0  0  0
  8 42  1  6  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 55  1  1  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 21 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 31 66  1  0  0  0  0
M  END

     RDKit          3D

 66 71  0  0  0  0  0  0  0  0999 V2000
    5.6402    1.9788    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6245    0.5625    0.6991 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7668    0.4375    2.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8273   -0.1697    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953   -0.1635   -1.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773   -0.1283    0.3228 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2618    0.3307    1.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790   -0.6350    0.8509 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2169   -0.5579    1.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -1.0213    1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007   -0.3836    0.2011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5749    1.1221    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3520   -0.8148   -0.8771 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2910   -2.2223   -0.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266   -0.3108   -2.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237   -0.6245   -2.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703   -0.1353   -1.5377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7429   -0.4844   -1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291    0.0178   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593   -0.1410    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4110    0.3214    1.8541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6596    0.7555    1.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5219    1.3243    2.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8072    1.7021    2.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2836    1.5273    1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4429    0.9647    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1498    0.5875    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712   -0.7676   -0.1785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2295   -2.2415   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514   -0.4766   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543   -0.0219   -1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    0.3036   -1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506    0.8915   -1.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563    2.4006   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448    2.0970   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    2.6606    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3030    1.2283    2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7746    0.2867    0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8268   -1.2396    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9505   -1.0363   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4717   -1.2153    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250   -1.6241    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   -1.2573    2.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    0.4395    2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331   -2.1418    1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -0.8814    2.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998    1.4305    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    1.6425   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139    1.5636    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644   -2.5006   -1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287   -0.8530   -2.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    0.7587   -2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177    0.0342   -3.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547   -1.6425   -2.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.9726   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465   -1.5560   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982    0.1080   -2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230    0.3382    2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    1.4821    3.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4565    2.1427    3.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2971    1.8322    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7837    0.8163   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796   -2.8858    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669   -2.4453    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -2.6295   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    0.1467   -2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  1
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  1  6
 13 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32  6  1  0
 30  8  1  0
 28 11  1  0
 28 17  1  0
 27 19  1  0
 27 22  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  6
  8 42  1  6
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  1
 18 56  1  0
 18 57  1  0
 21 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 31 66  1  0
M  END


  Mrv1652306242117003D          

 66 71  0  0  0  0            999 V2000
    5.6402    1.9788    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6245    0.5625    0.6991 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7668    0.4375    2.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8273   -0.1697    0.0932 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8953   -0.1635   -1.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773   -0.1283    0.3228 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2618    0.3307    1.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790   -0.6350    0.8509 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2169   -0.5579    1.9181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1330   -1.0213    1.4913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6007   -0.3836    0.2011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5749    1.1221    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3520   -0.8148   -0.8771 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2910   -2.2223   -0.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266   -0.3108   -2.2378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4237   -0.6245   -2.6263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2703   -0.1353   -1.5377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7429   -0.4844   -1.6023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1291    0.0178   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593   -0.1410    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4110    0.3214    1.8541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6596    0.7555    1.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5219    1.3243    2.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8072    1.7021    2.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2836    1.5273    1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4429    0.9647    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1498    0.5875    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712   -0.7676   -0.1785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2295   -2.2415   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514   -0.4766   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543   -0.0219   -1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    0.3036   -1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506    0.8915   -1.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563    2.4006   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448    2.0970   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    2.6606    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3030    1.2283    2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7746    0.2867    0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8268   -1.2396    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9505   -1.0363   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4717   -1.2153    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250   -1.6241    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   -1.2573    2.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    0.4395    2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331   -2.1418    1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -0.8814    2.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998    1.4305    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    1.6425   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139    1.5636    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644   -2.5006   -1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287   -0.8530   -2.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    0.7587   -2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177    0.0342   -3.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547   -1.6425   -2.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.9726   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465   -1.5560   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982    0.1080   -2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230    0.3382    2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    1.4821    3.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4565    2.1427    3.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2971    1.8322    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7837    0.8163   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796   -2.8858    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669   -2.4453    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -2.6295   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    0.1467   -2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  6  0  0  0
 13 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32  6  1  0  0  0  0
 30  8  1  0  0  0  0
 28 11  1  0  0  0  0
 28 17  1  0  0  0  0
 27 19  1  0  0  0  0
 27 22  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  6  0  0  0
  8 42  1  6  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 55  1  1  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 21 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 31 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043905

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]1([H])O[C@]2([H])C(=C([H])C1=O)[C@]1(O[H])C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])C4=C(N([H])C5=C([H])C([H])=C([H])C([H])=C45)[C@]3(C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H33NO5/c1-24(31,14-29)23-20(30)13-18-21(33-23)9-10-25(2)26(3)15(8-11-27(18,25)32)12-17-16-6-4-5-7-19(16)28-22(17)26/h4-7,13,15,21,23,28-29,31-32H,8-12,14H2,1-3H3/t15-,21-,23-,24-,25+,26+,27+/m0/s1

> <INCHI_KEY>
YCXQGKDLXRHABX-SUWUUCHZSA-N

> <FORMULA>
C27H33NO5

> <MOLECULAR_WEIGHT>
451.563

> <EXACT_MASS>
451.235873167

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
50.8786367092257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S,7R,11S,14S)-7-[(2S)-1,2-dihydroxypropan-2-yl]-11-hydroxy-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-9,16(24),17,19,21-pentaen-8-one

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
2.576173294

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.774304959076591

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.986006224221406

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1108100720351812

> <JCHEM_POLAR_SURFACE_AREA>
102.78

> <JCHEM_REFRACTIVITY>
124.76020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7R,11S,14S)-7-[(2S)-1,2-dihydroxypropan-2-yl]-11-hydroxy-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-9,16(24),17,19,21-pentaen-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 71  0  0  0  0  0  0  0  0999 V2000
    5.6402    1.9788    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6245    0.5625    0.6991 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7668    0.4375    2.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8273   -0.1697    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953   -0.1635   -1.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773   -0.1283    0.3228 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2618    0.3307    1.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790   -0.6350    0.8509 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2169   -0.5579    1.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -1.0213    1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007   -0.3836    0.2011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5749    1.1221    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3520   -0.8148   -0.8771 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2910   -2.2223   -0.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266   -0.3108   -2.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237   -0.6245   -2.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703   -0.1353   -1.5377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7429   -0.4844   -1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291    0.0178   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593   -0.1410    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4110    0.3214    1.8541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6596    0.7555    1.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5219    1.3243    2.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8072    1.7021    2.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2836    1.5273    1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4429    0.9647    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1498    0.5875    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712   -0.7676   -0.1785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2295   -2.2415   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514   -0.4766   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543   -0.0219   -1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    0.3036   -1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506    0.8915   -1.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563    2.4006   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448    2.0970   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    2.6606    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3030    1.2283    2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7746    0.2867    0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8268   -1.2396    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9505   -1.0363   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4717   -1.2153    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250   -1.6241    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   -1.2573    2.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    0.4395    2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331   -2.1418    1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -0.8814    2.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998    1.4305    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    1.6425   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139    1.5636    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644   -2.5006   -1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287   -0.8530   -2.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    0.7587   -2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177    0.0342   -3.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547   -1.6425   -2.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.9726   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465   -1.5560   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982    0.1080   -2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230    0.3382    2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    1.4821    3.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4565    2.1427    3.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2971    1.8322    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7837    0.8163   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796   -2.8858    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669   -2.4453    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -2.6295   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    0.1467   -2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  1
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  1  6
 13 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32  6  1  0
 30  8  1  0
 28 11  1  0
 28 17  1  0
 27 19  1  0
 27 22  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  6
  8 42  1  6
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  1
 18 56  1  0
 18 57  1  0
 21 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 31 66  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       5.640   1.979   0.287  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.625   0.563   0.699  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.767   0.438   2.117  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.827  -0.170   0.093  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.895  -0.164  -1.269  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.377  -0.128   0.323  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.262   0.331   1.081  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.279  -0.635   0.851  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.217  -0.558   1.918  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.133  -1.021   1.491  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.601  -0.384   0.201  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.575   1.122   0.412  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.352  -0.815  -0.877  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.291  -2.222  -0.923  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.027  -0.311  -2.238  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.424  -0.625  -2.626  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.270  -0.135  -1.538  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.743  -0.484  -1.602  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.129   0.018  -0.228  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.059  -0.141   0.626  0.00  0.00           C+0
HETATM   21  N   UNK     0      -3.411   0.321   1.854  0.00  0.00           N+0
HETATM   22  C   UNK     0      -4.660   0.756   1.776  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.522   1.324   2.712  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.807   1.702   2.378  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.284   1.527   1.095  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.443   0.965   0.152  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.150   0.588   0.499  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.971  -0.768  -0.179  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.229  -2.241  -0.274  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.751  -0.477  -0.519  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.554  -0.022  -1.456  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.949   0.304  -1.065  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.751   0.892  -1.786  0.00  0.00           O+0
HETATM   34  H   UNK     0       4.656   2.401  -0.013  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.345   2.097  -0.588  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.003   2.661   1.095  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.303   1.228   2.482  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.775   0.287   0.508  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.827  -1.240   0.421  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.950  -1.036  -1.696  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.472  -1.215   0.389  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.825  -1.624   0.957  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.546  -1.257   2.745  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.255   0.440   2.390  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.033  -2.142   1.377  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.826  -0.881   2.328  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.200   1.431   1.386  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.006   1.643  -0.367  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.614   1.564   0.347  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.564  -2.501  -1.831  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.629  -0.853  -2.995  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.182   0.759  -2.384  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.618   0.034  -3.524  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.555  -1.643  -2.977  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.220   0.973  -1.501  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.946  -1.556  -1.635  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.198   0.108  -2.396  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.823   0.338   2.702  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.200   1.482   3.724  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.457   2.143   3.128  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.297   1.832   0.857  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.784   0.816  -0.852  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.580  -2.886   0.311  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.267  -2.445   0.066  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.195  -2.630  -1.321  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.322   0.147  -2.490  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3    4    6                                             
CONECT    3    2   37                                                       
CONECT    4    2    5   38   39                                             
CONECT    5    4   40                                                       
CONECT    6    2    7   32   41                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   30   42                                             
CONECT    9    8   10   43   44                                             
CONECT   10    9   11   45   46                                             
CONECT   11   10   12   13   28                                             
CONECT   12   11   47   48   49                                             
CONECT   13   11   14   15   30                                             
CONECT   14   13   50                                                       
CONECT   15   13   16   51   52                                             
CONECT   16   15   17   53   54                                             
CONECT   17   16   18   28   55                                             
CONECT   18   17   19   56   57                                             
CONECT   19   18   20   27                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   22   58                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   59                                                  
CONECT   24   23   25   60                                                  
CONECT   25   24   26   61                                                  
CONECT   26   25   27   62                                                  
CONECT   27   26   19   22                                                  
CONECT   28   20   29   11   17                                             
CONECT   29   28   63   64   65                                             
CONECT   30   13   31    8                                                  
CONECT   31   30   32   66                                                  
CONECT   32   31   33    6                                                  
CONECT   33   32                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   21                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
CONECT   65   29                                                            
CONECT   66   31                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  142    0
END

RDKit          3D

66 71  0  0  0  0  0  0  0  0999 V2000
    5.6402    1.9788    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6245    0.5625    0.6991 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7668    0.4375    2.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8273   -0.1697    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953   -0.1635   -1.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773   -0.1283    0.3228 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2618    0.3307    1.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790   -0.6350    0.8509 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2169   -0.5579    1.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -1.0213    1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007   -0.3836    0.2011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5749    1.1221    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3520   -0.8148   -0.8771 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2910   -2.2223   -0.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266   -0.3108   -2.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237   -0.6245   -2.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703   -0.1353   -1.5377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7429   -0.4844   -1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291    0.0178   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593   -0.1410    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4110    0.3214    1.8541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6596    0.7555    1.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5219    1.3243    2.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8072    1.7021    2.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2836    1.5273    1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4429    0.9647    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1498    0.5875    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712   -0.7676   -0.1785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2295   -2.2415   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514   -0.4766   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543   -0.0219   -1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    0.3036   -1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506    0.8915   -1.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563    2.4006   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448    2.0970   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    2.6606    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3030    1.2283    2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7746    0.2867    0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8268   -1.2396    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9505   -1.0363   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4717   -1.2153    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250   -1.6241    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   -1.2573    2.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    0.4395    2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331   -2.1418    1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -0.8814    2.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998    1.4305    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    1.6425   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139    1.5636    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644   -2.5006   -1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287   -0.8530   -2.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    0.7587   -2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177    0.0342   -3.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547   -1.6425   -2.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.9726   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465   -1.5560   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982    0.1080   -2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230    0.3382    2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    1.4821    3.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4565    2.1427    3.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2971    1.8322    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7837    0.8163   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796   -2.8858    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669   -2.4453    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -2.6295   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    0.1467   -2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  1
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  1  6
 13 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32  6  1  0
 30  8  1  0
 28 11  1  0
 28 17  1  0
 27 19  1  0
 27 22  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  6
  8 42  1  6
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  1
 18 56  1  0
 18 57  1  0
 21 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 31 66  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₇H₃₃NO₅

Average Mass

451.5630 Da

Monoisotopic Mass

451.23587 Da

IUPAC Name

(1S,2R,5S,7R,11S,14S)-7-[(2S)-1,2-dihydroxypropan-2-yl]-11-hydroxy-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-9,16(24),17,19,21-pentaen-8-one

Traditional Name

(1S,2R,5S,7R,11S,14S)-7-[(2S)-1,2-dihydroxypropan-2-yl]-11-hydroxy-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-9,16(24),17,19,21-pentaen-8-one

CAS Registry Number

Not Available

SMILES

[H][C@]12CC3=C(NC4=CC=CC=C34)[C@]1(C)[C@@]1(C)CC[C@]3([H])O[C@@H](C(=O)C=C3[C@]1(O)CC2)C(C)(O)CO

InChI Identifier

InChI=1S/C27H33NO5/c1-24(31,14-29)23-20(30)13-18-21(33-23)9-10-25(2)26(3)15(8-11-27(18,25)32)12-17-16-6-4-5-7-19(16)28-22(17)26/h4-7,13,15,21,23,28-29,31-32H,8-12,14H2,1-3H3/t15-,21-,23-,24?,25+,26+,27+/m0/s1

InChI Key

YCXQGKDLXRHABX-SUWUUCHZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Rhizophora apiculata	Linigton's dataset	23886345

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
3-alkylindole
Indole
Indole or derivatives
Dihydropyranone
Benzenoid
Pyran
Cyclic alcohol
Heteroaromatic compound
Tertiary alcohol
Pyrrole
Ketone
Cyclic ketone
Dialkyl ether
Ether
Oxacycle
Azacycle
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.23	ALOGPS
logP	2.58	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.99	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	102.78 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	124.76 m³·mol⁻¹	ChemAxon
Polarizability	50.88 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30771020

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71745338

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fan Y, Wang Y, Liu P, Fu P, Zhu T, Wang W, Zhu W: Indole-diterpenoids with anti-H1N1 activity from the aciduric fungus Penicillium camemberti OUCMDZ-1492. J Nat Prod. 2013 Jul 26;76(7):1328-36. doi: 10.1021/np400304q. Epub 2013 Jul 2. [PubMed:23886345 ]

Showing NP-Card for Indole-diterpenoid 4 (NP0043905)

MOL for NP0043905 (Indole-diterpenoid 4)

3D MOL for NP0043905 (Indole-diterpenoid 4)

3D SDF for NP0043905 (Indole-diterpenoid 4)

3D-SDF for NP0043905 (Indole-diterpenoid 4)

PDB for NP0043905 (Indole-diterpenoid 4)

3D PDB for NP0043905 (Indole-diterpenoid 4)

SMILES for NP0043905 (Indole-diterpenoid 4)

INCHI for NP0043905 (Indole-diterpenoid 4)

Structure for NP0043905 (Indole-diterpenoid 4)

3D Structure for NP0043905 (Indole-diterpenoid 4)