NP-MRD: Showing NP-Card for 6,7-Dihydroneridienone A (NP0137927)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-05-31 16:39:30 UTC

Updated at

2022-05-31 16:39:30 UTC

NP-MRD ID

NP0137927

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,7-Dihydroneridienone A

Description

72959-46-7 Belongs to the class of organic compounds known as 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton. 6,7-Dihydroneridienone A is found in Anodendron affine, Gelsemium sempervirens and Thevetia peruviana. Based on a literature review very few articles have been published on 72959-46-7.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218392D          

 28 31  0  0  1  0            999 V2000
    3.1508    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830    2.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8993    2.2548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0584   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4023   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 15 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  1  0  0  0
M  END

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   -5.6924   -0.7452   -1.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4014   -1.1028   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2977   -2.2833   -0.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -0.1225   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4642    1.1426   -0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129    1.9220   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    0.7873   -0.6913 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1076    1.0391   -0.1122 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8592    2.0056   -0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    1.5189   -1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139    0.5814   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1609    0.3423   -1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870   -0.5870   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1407   -0.8767   -0.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216   -1.1837    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9489   -1.3944    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -0.0892    0.3515 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4388    0.8046    1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345   -0.2857   -0.0759 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0854   -1.3481    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886   -1.5352   -0.0150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9321   -2.5409    0.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0038   -0.2292    0.1156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1409    0.1622    1.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9005    0.3082   -1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5407   -0.7647   -2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5072   -1.3987   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3278    1.5558   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    2.3397    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187    2.6932   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070    0.4292   -1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177    1.4743    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107    2.3876   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    2.9556   -0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    2.4274   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.1386   -2.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980    0.8478   -1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740   -0.5872    1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8816   -2.1937    0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8202   -2.1369   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5279   -1.7508    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010    1.7565    1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333    1.0860    1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    0.2667    2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676   -0.6215   -1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -2.3178    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196   -1.2425    1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935   -1.7802   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411   -3.3782    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895    0.9371    1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035    0.3459    2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723   -0.7597    2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  5  1  0
  5  4  2  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  4 23  1  0
 23 24  1  1
 23 21  1  0
 21 22  1  0
 21 20  1  0
 20 19  1  0
 19  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 23  7  1  0
 17 19  1  0
  8  7  1  0
 17 11  1  0
  7 31  1  6
  6 29  1  0
  6 30  1  0
  5 28  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 21 48  1  6
 22 49  1  0
 20 46  1  0
 20 47  1  0
 19 45  1  6
  8 32  1  1
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
M  END


  Mrv1652305312218392D          

 28 31  0  0  1  0            999 V2000
    3.1508    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830    2.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8993    2.2548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0584   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4023   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 15 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0137927

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC=C(C(C)=O)[C@@]1(C)[C@]([H])(O)C[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h6,10,15,17-19,24H,4-5,7-9,11H2,1-3H3/t15-,17-,18-,19+,20-,21+/m0/s1

> <INCHI_KEY>
ZTDAXWJYRPVTPO-GGLFOPPFSA-N

> <FORMULA>
C21H28O3

> <MOLECULAR_WEIGHT>
328.452

> <EXACT_MASS>
328.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.61367626471183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,15S,16R)-14-acetyl-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,13-dien-5-one

> <JCHEM_LOGP>
2.768181034333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.784987658567854

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.612525098754368

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968268271704254

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
95.09669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,15S,16R)-14-acetyl-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,13-dien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0       5.882   1.583   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.882   3.020   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.407   2.809   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.302   4.447   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       5.412   4.209   0.000  0.00  0.00           H+0
HETATM   13  O   UNK     0       6.928   4.480   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       3.842  -0.136   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       6.351  -1.043   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9   17                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5    2   10   11                                             
CONECT   10    9                                                            
CONECT   11    9   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   17   27                                             
CONECT   16   15                                                            
CONECT   17   15    2   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   15   21   28                                             
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₈O₃

Average Mass

328.4520 Da

Monoisotopic Mass

328.20384 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

72959-46-7

SMILES

[H][C@@]12CC=C(C(C)=O)[C@@]1(C)[C@]([H])(O)C[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

InChI Identifier

InChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h6,10,15,17-19,24H,4-5,7-9,11H2,1-3H3/t15-,17-,18-,19+,20-,21+/m0/s1

InChI Key

ZTDAXWJYRPVTPO-GGLFOPPFSA-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
Anodendron affine	LOTUS Database	35616633
Gelsemium sempervirens	LOTUS Database	35616633
Thevetia peruviana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

20-oxosteroids

Alternative Parents

Substituents

20-oxosteroid
Androgen-skeleton
Androstane-skeleton
3-oxosteroid
12-hydroxysteroid
Hydroxysteroid
Cyclohexenone
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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

Not Available

Chemspider ID

137352

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

155941

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 6,7-Dihydroneridienone A (NP0137927)

MOL for NP0137927 (6,7-Dihydroneridienone A)

3D MOL for NP0137927 (6,7-Dihydroneridienone A)

3D SDF for NP0137927 (6,7-Dihydroneridienone A)

3D-SDF for NP0137927 (6,7-Dihydroneridienone A)

PDB for NP0137927 (6,7-Dihydroneridienone A)

3D PDB for NP0137927 (6,7-Dihydroneridienone A)

SMILES for NP0137927 (6,7-Dihydroneridienone A)

INCHI for NP0137927 (6,7-Dihydroneridienone A)

Structure for NP0137927 (6,7-Dihydroneridienone A)

3D Structure for NP0137927 (6,7-Dihydroneridienone A)