NP-MRD: Showing NP-Card for Flavanthrin (NP0138457)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-06-29 17:30:25 UTC

Updated at

2022-06-29 17:30:25 UTC

NP-MRD ID

NP0138457

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Flavanthrin

Description

Flavanthrin belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation. Flavanthrin is found in Arundina graminifolia, Bletilla striata, Bulbophyllum reptans, Eria lasiopetala and Thunia alba. It was first documented in 2015 (PMID: 25686035). Based on a literature review a significant number of articles have been published on Flavanthrin (PMID: 35850976) (PMID: 35850975) (PMID: 35850974) (PMID: 35850973) (PMID: 35850972) (PMID: 35850971).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292219302D          

 36 41  0  0  0  0            999 V2000
    8.9645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
 22 34  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END

     RDKit          3D

 62 67  0  0  0  0  0  0  0  0999 V2000
    8.0960   -0.0045    2.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547    0.7185    1.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8152    0.1569    1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5830   -1.1657    1.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610   -1.7864    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908   -0.9986    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066    0.3408    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.9281    0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204    1.1672   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    0.7156   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232   -0.7256   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -1.5670    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -2.9029    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546   -3.8206    0.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036   -3.4357   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162   -2.6320   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560   -3.1844   -0.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121   -1.2839   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386   -0.3821   -1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3518    0.0061   -2.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050   -0.5113   -3.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998   -0.1964   -4.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416    0.8505   -2.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691    1.3423   -1.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2507    2.1949   -2.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875    0.9740   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714    0.1098   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826   -0.3086    1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825   -0.0110    2.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820    0.9768    1.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9793    1.4177    2.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9704    2.3121    2.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8565    2.7455    3.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0568    2.7604    1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1684    2.3318    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1966    1.4424    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0583    0.5185    1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0575   -0.0427    3.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2142   -1.0185    1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -1.7907    1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435   -2.8167    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848    1.9792    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    2.2542   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219    1.1848   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036    1.2337   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    1.1002    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252   -4.8004    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3910   -4.4958    0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721   -4.1872   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    0.8787   -4.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332   -0.3373   -5.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -0.8332   -5.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4459    1.1637   -3.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236    2.4724   -3.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7543   -1.4071    1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0508    0.1910    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6747   -0.9583    2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280    0.3019    3.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133    1.0712    3.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6111    3.5723    3.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8222    3.4564    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3146    2.7347   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  8  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
  6 12  1  0
 12 11  2  0
 11 10  1  0
 10  9  1  0
 11 18  1  0
 18 16  2  0
 16 17  1  0
 16 15  1  0
 15 13  2  0
 13 14  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 36  2  0
 36 35  1  0
 35 34  2  0
 34 32  1  0
 32 33  1  0
 32 31  2  0
  4  3  1  0
 13 12  1  0
 27 19  1  0
 31 30  1  0
  9  7  1  0
 36 26  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  8 42  1  0
  5 41  1  0
  4 40  1  0
 10 45  1  0
 10 46  1  0
  9 43  1  0
  9 44  1  0
 17 49  1  0
 15 48  1  0
 14 47  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 25 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
 29 58  1  0
 35 62  1  0
 34 61  1  0
 33 60  1  0
 31 59  1  0
M  END


  Mrv1652306292219302D          

 36 41  0  0  0  0            999 V2000
    8.9645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
 22 34  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138457

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=C1)C1=C(CC2)C(=C(O)C=C1O)C1=C(OC)C=C(O)C2=C1CCC1=C2C=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O6/c1-35-18-6-10-20-16(12-18)4-7-21-27(20)23(32)13-24(33)29(21)30-22-8-3-15-11-17(31)5-9-19(15)28(22)25(34)14-26(30)36-2/h5-6,9-14,31-34H,3-4,7-8H2,1-2H3

> <INCHI_KEY>
DQWYLIVULYTBHC-UHFFFAOYSA-N

> <FORMULA>
C30H26O6

> <MOLECULAR_WEIGHT>
482.532

> <EXACT_MASS>
482.172938557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
52.946977372776146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2',7-dimethoxy-9H,9'H,10H,10'H-[1,1'-biphenanthrene]-2,4,4',7'-tetrol

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
6.511551836

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.381314475636952

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.732973240479689

> <JCHEM_PKA_STRONGEST_BASIC>
-4.542070909805198

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
138.87699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',7-dimethoxy-9H,9'H,10H,10'H-[1,1'-biphenanthrene]-2,4,4',7'-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      16.734   6.105   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      15.964   4.771   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      14.424   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.654   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.114   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.344   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.114   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.654   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.804   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.724   4.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.494   6.105   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.034   6.105   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.804   7.438   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.184   4.771   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.414  -1.897   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.034   0.770   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   16                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    5                                                       
CONECT   13   10   14   19                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15    9   17                                                  
CONECT   17   16                                                            
CONECT   18   14                                                            
CONECT   19   13   20   24                                                  
CONECT   20   19   21   35                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   34                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   19   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   23   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   27                                                       
CONECT   33   31                                                            
CONECT   34   22                                                            
CONECT   35   20   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₆O₆

Average Mass

482.5320 Da

Monoisotopic Mass

482.17294 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

120090-80-4

SMILES

COC1=CC2=C(C=C1)C1=C(CC2)C(=C(O)C=C1O)C1=C(OC)C=C(O)C2=C1CCC1=C2C=CC(O)=C1

InChI Identifier

InChI=1S/C30H26O6/c1-35-18-6-10-20-16(12-18)4-7-21-27(20)23(32)13-24(33)29(21)30-22-8-3-15-11-17(31)5-9-19(15)28(22)25(34)14-26(30)36-2/h5-6,9-14,31-34H,3-4,7-8H2,1-2H3

InChI Key

DQWYLIVULYTBHC-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Arundina graminifolia	LOTUS Database	35616633
Bletilla striata	LOTUS Database	35616633
Bulbophyllum reptans	LOTUS Database	35616633
Eria lasiopetala	LOTUS Database	35616633
Thunia alba	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Hydrophenanthrenes

Direct Parent

Hydrophenanthrenes

Alternative Parents

Substituents

Hydrophenanthrene
Biphenol
1-naphthol
Naphthalene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00015532

Chemspider ID

57256967

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102004681

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chang CF, Hsu YL, Lee CY, Wu CH, Wu YC, Chuang TH: Isolation and cytotoxicity evaluation of the chemical constituents from Cephalantheropsis gracilis. Int J Mol Sci. 2015 Feb 12;16(2):3980-9. doi: 10.3390/ijms16023980. [PubMed:25686035 ]
Bravi CA, Dell'Oglio P, Mazzone E, Moschovas MC, Falagario U, Piazza P, Scarcella S, Bednarz C, Sarchi L, Tappero S, Knipper S, De Groote R, Sjoberg D, Schiavina R, Suardi N, Terrone C, Autorino R, Carrieri G, Galosi A, Galfano A, Briganti A, Montorsi F, Patel V, Vickers A, Mottrie A: The Surgical Learning Curve for Biochemical Recurrence After Robot-assisted Radical Prostatectomy. Eur Urol Oncol. 2022 Jul 15. pii: S2588-9311(22)00113-4. doi: 10.1016/j.euo.2022.06.010. [PubMed:35850976 ]
Santiago T, Santos EJF, Ruaro B, Lepri G, Green L, Wildt M, Watanabe S, Lescoat A, Hesselstrand R, Del Galdo F, Pauling JD, Reeve LJ, D'Agostino MA, Matucci-Cerinic M, Iagnocco A, da Silva JAP: Recommendations for the execution and reporting of skin ultrasound in systemic sclerosis: an international collaboration under the WSF skin ultrasound group. RMD Open. 2022 Jul;8(2). pii: rmdopen-2022-002371. doi: 10.1136/rmdopen-2022-002371. [PubMed:35850975 ]
Baraliakos X, Pournara E, Gossec L, Mease PJ, White R, O'Brien E, Schulz B, Marzo-Ortega H, Coates LC: Predictors of response to secukinumab in patients with psoriatic arthritis and axial manifestations: a post-hoc analysis of the MAXIMISE trial. RMD Open. 2022 Jul;8(2). pii: rmdopen-2022-002303. doi: 10.1136/rmdopen-2022-002303. [PubMed:35850974 ]
van Zante A, Flanagan MB, Floyd AD, Johnson DN, Manucha V, McGrath CM, VandenBussche CJ, Griffith CC: High-risk human papillomavirus testing in cytology aspiration samples from the head and neck part 2: a survey of the American Society of Cytopathology community. J Am Soc Cytopathol. 2022 Sep-Oct;11(5):306-312. doi: 10.1016/j.jasc.2022.06.005. Epub 2022 Jun 22. [PubMed:35850973 ]
Wise J: Record number of consultant physician jobs are unfilled, census shows. BMJ. 2022 Jul 18;378:o1782. doi: 10.1136/bmj.o1782. [PubMed:35850972 ]
Li P, Jin C, Cui C, Cai P, Manohar SA, Jin L, Wei X, Pan S, Dixon RAF, Liu Q: Impact of family history of coronary artery disease on clinical outcomes in Takotsubo cardiomyopathy. J Investig Med. 2022 Jul 18. pii: jim-2021-002186. doi: 10.1136/jim-2021-002186. [PubMed:35850971 ]
Ramon A, Torres AM, Milara J, Cascon J, Blasco P, Mateo J: eXtreme Gradient Boosting-based method to classify patients with COVID-19. J Investig Med. 2022 Jul 18. pii: jim-2021-002278. doi: 10.1136/jim-2021-002278. [PubMed:35850970 ]
Rotimi DE, Olaolu TD, Adeyemi OS: Pharmacological action of quercetin against testicular dysfunction: A mini review. J Integr Med. 2022 Sep;20(5):396-401. doi: 10.1016/j.joim.2022.07.001. Epub 2022 Jul 8. [PubMed:35850969 ]
Zhang Y, Zhong DL, Zheng YL, Li YX, Huang YJ, Jiang YJ, Jin RJ, Li J: Influence of electroacupuncture on ghrelin and the phosphoinositide 3-kinase/protein kinase B/endothelial nitric oxide synthase signaling pathway in spontaneously hypertensive rats. J Integr Med. 2022 Sep;20(5):432-441. doi: 10.1016/j.joim.2022.06.007. Epub 2022 Jun 30. [PubMed:35850968 ]

Showing NP-Card for Flavanthrin (NP0138457)

MOL for NP0138457 (Flavanthrin)

3D MOL for NP0138457 (Flavanthrin)

3D SDF for NP0138457 (Flavanthrin)

3D-SDF for NP0138457 (Flavanthrin)

PDB for NP0138457 (Flavanthrin)

3D PDB for NP0138457 (Flavanthrin)

SMILES for NP0138457 (Flavanthrin)

INCHI for NP0138457 (Flavanthrin)

Structure for NP0138457 (Flavanthrin)

3D Structure for NP0138457 (Flavanthrin)