NP-MRD: Showing NP-Card for (2S,3R,4R,4aS,4bR,6aS,12bS,12cS,14aS)-4a-demethylpaspaline-3,4,4a-triol (NP0011972)

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Record Information

Version

2.0

Created at

2021-01-05 21:29:35 UTC

Updated at

2021-07-15 17:10:29 UTC

NP-MRD ID

NP0011972

Secondary Accession Numbers

NP0043904

Natural Product Identification

Common Name

(2S,3R,4R,4aS,4bR,6aS,12bS,12cS,14aS)-4a-demethylpaspaline-3,4,4a-triol

Provided By

NPAtlas

Description

CHEMBL2408942 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. (2S,3R,4R,4aS,4bR,6aS,12bS,12cS,14aS)-4a-demethylpaspaline-3,4,4a-triol is found in Penicillium. Based on a literature review very few articles have been published on CHEMBL2408942.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117003D          

 70 75  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 19 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 29 66  1  0
 30 67  1  6
 31 68  1  0
 32 69  1  6
 33 70  1  0
M  END


  Mrv1652306242117003D          

 70 75  0  0  0  0            999 V2000
    5.9273    1.0918    1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6361   -0.3152    0.6962 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9479   -1.3171    1.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037   -0.6248   -0.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2400   -0.4986    0.1898 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2786   -0.2069    1.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827   -0.5973    0.6424 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0668   -0.9167    1.7015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2932   -1.2041    1.1099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7720   -0.0781    0.2070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8878    1.1084    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857   -0.0008   -0.8734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1492    0.7806   -2.0900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3785    0.0961   -2.6709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3995    0.3020   -1.6436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8012   -0.0152   -1.9027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3112    0.1155   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946   -0.1285    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702   -0.0006    1.6835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0598    0.3172    1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0334    0.5656    2.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3317    0.8835    2.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6631    0.9544    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401    0.7184   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4378    0.3997    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046   -0.4408   -0.3672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1682   -1.9470   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    0.3549   -0.4064 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8687    1.6910   -0.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    0.1080   -1.5929 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4543   -1.1483   -2.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113    0.3181   -1.0341 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2718    1.6739   -0.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3132    1.7073    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7230    1.0708    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949    1.5672    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556   -2.3261    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0207   -1.2125    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785   -1.2067    2.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6733    0.2124   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051   -1.5602   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.5823    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372   -0.1822    2.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907   -1.8698    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159   -2.0757    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803   -1.4357    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984    1.8757    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1221    0.7514    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    1.6761    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682   -1.0589   -1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312    1.8495   -1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277    0.6208   -2.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884   -0.9405   -2.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7079    0.5916   -3.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3633    1.3977   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465    0.7775   -2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0848   -0.9628   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495   -0.1262    2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8012    0.5169    3.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0916    1.0776    2.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6732    1.2015    0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9377    0.7584   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1775   -2.2272   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156   -2.2678   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   -2.5247    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006    1.8517    0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5131    0.9383   -2.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578   -1.1475   -3.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245   -0.0279   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201    2.2534   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  6  0  0  0
  2  5  1  0  0  0  0
  5  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  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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
 18 26  1  0  0  0  0
 26 27  1  6  0  0  0
 12 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32  5  1  0  0  0  0
 28  7  1  0  0  0  0
 26 10  1  0  0  0  0
 26 15  1  0  0  0  0
 25 17  1  0  0  0  0
 25 20  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
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  6  0  0  0
  7 42  1  6  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 50  1  6  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 55  1  1  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 19 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 67  1  6  0  0  0
 31 68  1  0  0  0  0
 32 69  1  6  0  0  0
 33 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011972

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])C5=C(N([H])C6=C([H])C([H])=C([H])C([H])=C56)[C@]34C([H])([H])[H])[C@]2(O[H])[C@]1([H])O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H37NO5/c1-24(2,31)23-20(29)22(30)27(32)18-10-9-14-13-16-15-7-5-6-8-17(15)28-21(16)26(14,4)25(18,3)12-11-19(27)33-23/h5-8,14,18-20,22-23,28-32H,9-13H2,1-4H3/t14-,18+,19-,20+,22+,23-,25-,26+,27+/m0/s1

> <INCHI_KEY>
LQDPZVYIZKOAPV-BCHUPDFZSA-N

> <FORMULA>
C27H37NO5

> <MOLECULAR_WEIGHT>
455.595

> <EXACT_MASS>
455.267173295

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
52.002134671471836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
2.4165366906666677

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.251451008950244

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.351304344956407

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1321326582788895

> <JCHEM_POLAR_SURFACE_AREA>
105.94000000000001

> <JCHEM_REFRACTIVITY>
124.41770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 75  0  0  0  0  0  0  0  0999 V2000
    5.9273    1.0918    1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6361   -0.3152    0.6962 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9479   -1.3171    1.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037   -0.6248   -0.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2400   -0.4986    0.1898 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2786   -0.2069    1.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827   -0.5973    0.6424 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0668   -0.9167    1.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932   -1.2041    1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720   -0.0781    0.2070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8878    1.1084    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857   -0.0008   -0.8734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1492    0.7806   -2.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3785    0.0961   -2.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995    0.3020   -1.6436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8012   -0.0152   -1.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3112    0.1155   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946   -0.1285    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702   -0.0006    1.6835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0598    0.3172    1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0334    0.5656    2.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3317    0.8835    2.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6631    0.9544    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401    0.7184   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4378    0.3997    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046   -0.4408   -0.3672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1682   -1.9470   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    0.3549   -0.4064 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8687    1.6910   -0.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    0.1080   -1.5929 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4543   -1.1483   -2.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113    0.3181   -1.0341 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2718    1.6739   -0.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3132    1.7073    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7230    1.0708    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949    1.5672    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556   -2.3261    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0207   -1.2125    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785   -1.2067    2.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6733    0.2124   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051   -1.5602   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.5823    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372   -0.1822    2.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907   -1.8698    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159   -2.0757    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803   -1.4357    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984    1.8757    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1221    0.7514    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    1.6761    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682   -1.0589   -1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312    1.8495   -1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277    0.6208   -2.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884   -0.9405   -2.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7079    0.5916   -3.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3633    1.3977   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465    0.7775   -2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0848   -0.9628   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495   -0.1262    2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8012    0.5169    3.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0916    1.0776    2.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6732    1.2015    0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9377    0.7584   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1775   -2.2272   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156   -2.2678   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   -2.5247    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006    1.8517    0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5131    0.9383   -2.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578   -1.1475   -3.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245   -0.0279   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201    2.2534   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  6
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  1  6
 12 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32  5  1  0
 28  7  1  0
 26 10  1  0
 26 15  1  0
 25 17  1  0
 25 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  6
  7 42  1  6
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  6
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  1
 16 56  1  0
 16 57  1  0
 19 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 29 66  1  0
 30 67  1  6
 31 68  1  0
 32 69  1  6
 33 70  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       5.927   1.092   1.133  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.636  -0.315   0.696  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.948  -1.317   1.811  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.504  -0.625  -0.350  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.240  -0.499   0.190  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.279  -0.207   1.185  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.083  -0.597   0.642  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.067  -0.917   1.702  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.293  -1.204   1.110  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.772  -0.078   0.207  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.888   1.108   1.088  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.286  -0.001  -0.873  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.149   0.781  -2.090  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.379   0.096  -2.671  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.400   0.302  -1.644  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.801  -0.015  -1.903  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.311   0.116  -0.483  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.295  -0.129   0.405  0.00  0.00           C+0
HETATM   19  N   UNK     0      -3.770  -0.001   1.684  0.00  0.00           N+0
HETATM   20  C   UNK     0      -5.060   0.317   1.581  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.033   0.566   2.527  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.332   0.884   2.178  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.663   0.954   0.855  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.740   0.718  -0.117  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.438   0.400   0.260  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.105  -0.441  -0.367  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.168  -1.947  -0.678  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.648   0.355  -0.406  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.869   1.691  -0.120  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.607   0.108  -1.593  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.454  -1.148  -2.109  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.011   0.318  -1.034  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.272   1.674  -0.842  0.00  0.00           O+0
HETATM   34  H   UNK     0       6.313   1.707   0.296  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.723   1.071   1.910  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.995   1.567   1.486  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.856  -2.326   1.315  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.021  -1.212   2.058  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.279  -1.207   2.668  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.673   0.212  -0.868  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.105  -1.560  -0.067  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.281  -1.582   0.118  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.037  -0.182   2.532  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.391  -1.870   2.176  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.116  -2.076   0.412  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.980  -1.436   1.918  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.598   1.876   0.728  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.122   0.751   2.113  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.062   1.676   1.266  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.368  -1.059  -1.274  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.331   1.849  -1.867  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.628   0.621  -2.865  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.088  -0.941  -2.882  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.708   0.592  -3.608  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.363   1.398  -1.347  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.247   0.778  -2.541  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.085  -0.963  -2.319  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.249  -0.126   2.591  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.801   0.517   3.584  0.00  0.00           H+0
HETATM   60  H   UNK     0      -8.092   1.078   2.949  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.673   1.202   0.553  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.938   0.758  -1.179  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.178  -2.227  -1.043  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.416  -2.268  -1.395  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.097  -2.525   0.296  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.401   1.852   0.679  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.513   0.938  -2.350  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.758  -1.147  -3.050  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.724  -0.028  -1.812  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.720   2.253  -1.433  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3    4    5                                             
CONECT    3    2   37   38   39                                             
CONECT    4    2   40                                                       
CONECT    5    2    6   32   41                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   28   42                                             
CONECT    8    7    9   43   44                                             
CONECT    9    8   10   45   46                                             
CONECT   10    9   11   12   26                                             
CONECT   11   10   47   48   49                                             
CONECT   12   10   13   28   50                                             
CONECT   13   12   14   51   52                                             
CONECT   14   13   15   53   54                                             
CONECT   15   14   16   26   55                                             
CONECT   16   15   17   56   57                                             
CONECT   17   16   18   25                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20   58                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   59                                                  
CONECT   22   21   23   60                                                  
CONECT   23   22   24   61                                                  
CONECT   24   23   25   62                                                  
CONECT   25   24   17   20                                                  
CONECT   26   18   27   10   15                                             
CONECT   27   26   63   64   65                                             
CONECT   28   12   29   30    7                                             
CONECT   29   28   66                                                       
CONECT   30   28   31   32   67                                             
CONECT   31   30   68                                                       
CONECT   32   30   33    5   69                                             
CONECT   33   32   70                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   19                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  150    0
END

RDKit          3D

70 75  0  0  0  0  0  0  0  0999 V2000
    5.9273    1.0918    1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6361   -0.3152    0.6962 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9479   -1.3171    1.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037   -0.6248   -0.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2400   -0.4986    0.1898 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2786   -0.2069    1.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827   -0.5973    0.6424 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0668   -0.9167    1.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932   -1.2041    1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720   -0.0781    0.2070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8878    1.1084    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857   -0.0008   -0.8734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1492    0.7806   -2.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3785    0.0961   -2.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995    0.3020   -1.6436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8012   -0.0152   -1.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3112    0.1155   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946   -0.1285    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702   -0.0006    1.6835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0598    0.3172    1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0334    0.5656    2.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3317    0.8835    2.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6631    0.9544    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401    0.7184   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4378    0.3997    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046   -0.4408   -0.3672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1682   -1.9470   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    0.3549   -0.4064 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8687    1.6910   -0.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    0.1080   -1.5929 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4543   -1.1483   -2.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113    0.3181   -1.0341 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2718    1.6739   -0.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3132    1.7073    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7230    1.0708    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949    1.5672    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556   -2.3261    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0207   -1.2125    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785   -1.2067    2.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6733    0.2124   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051   -1.5602   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.5823    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372   -0.1822    2.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907   -1.8698    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159   -2.0757    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803   -1.4357    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984    1.8757    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1221    0.7514    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    1.6761    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682   -1.0589   -1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312    1.8495   -1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277    0.6208   -2.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884   -0.9405   -2.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7079    0.5916   -3.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3633    1.3977   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465    0.7775   -2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0848   -0.9628   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495   -0.1262    2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8012    0.5169    3.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0916    1.0776    2.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6732    1.2015    0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9377    0.7584   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1775   -2.2272   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156   -2.2678   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   -2.5247    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006    1.8517    0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5131    0.9383   -2.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578   -1.1475   -3.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245   -0.0279   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201    2.2534   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  6
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  1  6
 12 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32  5  1  0
 28  7  1  0
 26 10  1  0
 26 15  1  0
 25 17  1  0
 25 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  6
  7 42  1  6
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  6
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  1
 16 56  1  0
 16 57  1  0
 19 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 29 66  1  0
 30 67  1  6
 31 68  1  0
 32 69  1  6
 33 70  1  0
M  END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₇H₃₇NO₅

Average Mass

455.5950 Da

Monoisotopic Mass

455.26717 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4CC5=C(NC6=CC=CC=C56)[C@]34C)[C@]2(O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C27H37NO5/c1-24(2,31)23-20(29)22(30)27(32)18-10-9-14-13-16-15-7-5-6-8-17(15)28-21(16)26(14,4)25(18,3)12-11-19(27)33-23/h5-8,14,18-20,22-23,28-32H,9-13H2,1-4H3/t14-,18+,19-,20+,22+,23-,25-,26+,27+/m0/s1

InChI Key

LQDPZVYIZKOAPV-BCHUPDFZSA-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
Penicillium	NPAtlas	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
C-glycosyl compound
Glycosyl compound
Naphthalene
3-alkylindole
Indole
Indole or derivatives
Monosaccharide
Oxane
Pyran
Benzenoid
Pyrrole
Cyclic alcohol
Tertiary alcohol
Heteroaromatic compound
Secondary alcohol
Polyol
Azacycle
Oxacycle
Dialkyl ether
Ether
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organonitrogen compound
Organooxygen compound
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	3.43	ALOGPS
logP	2.42	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.35	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	105.94 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	124.42 m³·mol⁻¹	ChemAxon
Polarizability	52 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

NPAtlas ID

NPA002445

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30771019

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71745337

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (2S,3R,4R,4aS,4bR,6aS,12bS,12cS,14aS)-4a-demethylpaspaline-3,4,4a-triol (NP0011972)

MOL for NP0011972 ((2S,3R,4R,4aS,4bR,6aS,12bS,12cS,14aS)-4a-demethylpaspaline-3,4,4a-triol)

3D MOL for NP0011972 ((2S,3R,4R,4aS,4bR,6aS,12bS,12cS,14aS)-4a-demethylpaspaline-3,4,4a-triol)

3D SDF for NP0011972 ((2S,3R,4R,4aS,4bR,6aS,12bS,12cS,14aS)-4a-demethylpaspaline-3,4,4a-triol)

3D-SDF for NP0011972 ((2S,3R,4R,4aS,4bR,6aS,12bS,12cS,14aS)-4a-demethylpaspaline-3,4,4a-triol)

PDB for NP0011972 ((2S,3R,4R,4aS,4bR,6aS,12bS,12cS,14aS)-4a-demethylpaspaline-3,4,4a-triol)

3D PDB for NP0011972 ((2S,3R,4R,4aS,4bR,6aS,12bS,12cS,14aS)-4a-demethylpaspaline-3,4,4a-triol)

SMILES for NP0011972 ((2S,3R,4R,4aS,4bR,6aS,12bS,12cS,14aS)-4a-demethylpaspaline-3,4,4a-triol)

INCHI for NP0011972 ((2S,3R,4R,4aS,4bR,6aS,12bS,12cS,14aS)-4a-demethylpaspaline-3,4,4a-triol)

Structure for NP0011972 ((2S,3R,4R,4aS,4bR,6aS,12bS,12cS,14aS)-4a-demethylpaspaline-3,4,4a-triol)

3D Structure for NP0011972 ((2S,3R,4R,4aS,4bR,6aS,12bS,12cS,14aS)-4a-demethylpaspaline-3,4,4a-triol)