NP-MRD: Showing NP-Card for (1s,4r,4ar,4bs,7r)-7-ethenyl-4,4b,10-trihydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,5,6-tetrahydro-2h-phenanthren-9-one (NP0208040)

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Record Information

Version

2.0

Created at

2022-09-05 04:53:20 UTC

Updated at

2022-09-05 04:53:20 UTC

NP-MRD ID

NP0208040

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4r,4ar,4bs,7r)-7-ethenyl-4,4b,10-trihydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,5,6-tetrahydro-2h-phenanthren-9-one

Description

CHEMBL1812034 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. (1s,4r,4ar,4bs,7r)-7-ethenyl-4,4b,10-trihydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,5,6-tetrahydro-2h-phenanthren-9-one is found in Arthrinium sacchari. Based on a literature review very few articles have been published on CHEMBL1812034.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052206532D          

 25 27  0  0  1  0            999 V2000
    0.6257   -1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009   -1.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4009   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6021    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5206    0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1526   -0.3587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5966   -1.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  3  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 25  1  0  0  0  0
M  END

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
   -5.4051    1.6301   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8132    0.5208   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5790    0.0722   -0.1475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9465   -0.4382    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695    1.1385    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717    0.9722   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483    2.0869   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7817    3.2924    0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    1.8333   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497    2.9520    0.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5478    0.6015   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518    0.5141   -0.0360 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6687    1.5848   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    0.7257    1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309   -0.1485    2.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208   -0.8131   -0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029   -1.2377   -1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466   -1.5787   -1.1726 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2997   -2.8773   -0.6592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975   -0.6002   -0.1589 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6468   -1.3332    1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294   -0.3284   -0.5462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7532   -0.3512   -1.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795   -1.3962   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -1.1171   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3133    1.9580   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9918    2.2325    0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2232   -0.0629   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201   -1.5611    1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9606   -0.0815    1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389   -0.1096    2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193    2.1209    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6801    3.8562   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518    2.3990   -0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237    1.1353   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802    1.9414   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542    1.8055    1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7446    0.5799    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755   -0.9579    2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5407   -0.7405   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5783   -1.6175    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0399   -2.1922   -2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933   -0.5292   -2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870   -1.6810   -2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532   -3.5497   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406   -0.6453    2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1978   -2.0409    1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372   -2.0244    1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    0.5475   -2.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   -1.3402    0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -2.4183   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6545   -1.9727   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560   -0.7558   -1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3 25  1  0
 25 24  1  0
 24 22  1  0
 22 23  1  6
 22  6  1  0
  6  5  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  1
  3  2  1  6
  2  1  2  3
  5  3  1  0
 20 11  1  0
 20 22  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
 25 52  1  0
 25 53  1  0
 24 50  1  0
 24 51  1  0
 23 49  1  0
  5 32  1  0
 10 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  6
 19 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
  2 28  1  0
  1 26  1  0
  1 27  1  0
M  END


  Mrv1652309052206532D          

 25 27  0  0  1  0            999 V2000
    0.6257   -1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009   -1.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4009   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6021    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5206    0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1526   -0.3587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5966   -1.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  3  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0208040

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]1(CC[C@@]2(O)C(=C1)C(=O)C(O)=C1[C@@](C)(CO)CC[C@@H](O)[C@]21C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O5/c1-5-17(2)8-9-20(25)12(10-17)14(23)15(24)16-18(3,11-21)7-6-13(22)19(16,20)4/h5,10,13,21-22,24-25H,1,6-9,11H2,2-4H3/t13-,17+,18-,19+,20-/m1/s1

> <INCHI_KEY>
YFSWTQQLSUEQBY-FZIGORSYSA-N

> <FORMULA>
C20H28O5

> <MOLECULAR_WEIGHT>
348.439

> <EXACT_MASS>
348.193674002

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.542280362003694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4R,4aR,4bS,7R)-7-ethenyl-4,4b,10-trihydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,9-decahydrophenanthren-9-one

> <JCHEM_LOGP>
1.128742073666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.59435228235391

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.426660352680285

> <JCHEM_PKA_STRONGEST_BASIC>
-2.771028258915229

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
96.76919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,4aR,4bS,7R)-7-ethenyl-4,4b,10-trihydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,5,6-tetrahydro-2H-phenanthren-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       1.168  -2.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.615  -2.530   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.795  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.615  -0.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.565  -0.206   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.105  -0.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.875   1.127   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.105   2.461   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.415   1.127   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.185   2.461   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.185  -0.206   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.725  -0.206   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.457   1.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.172   0.320   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.352  -0.670   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.495  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.725  -2.874   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.185  -2.874   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.415  -4.207   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.415  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.645  -2.874   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.875  -1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.714  -3.072   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.105  -2.874   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.565  -2.874   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   25                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   22                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   20                                                  
CONECT   12   11   13   14   16                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16   12   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11   21   22                                             
CONECT   21   20                                                            
CONECT   22   20    6   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24    3                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₅

Average Mass

348.4390 Da

Monoisotopic Mass

348.19367 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@]1(CC[C@@]2(O)C(=C1)C(=O)C(O)=C1[C@@](C)(CO)CC[C@@H](O)[C@]21C)C=C

InChI Identifier

InChI=1S/C20H28O5/c1-5-17(2)8-9-20(25)12(10-17)14(23)15(24)16-18(3,11-21)7-6-13(22)19(16,20)4/h5,10,13,21-22,24-25H,1,6-9,11H2,2-4H3/t13-,17+,18-,19+,20-/m1/s1

InChI Key

YFSWTQQLSUEQBY-FZIGORSYSA-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
Arthrinium sacchari	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
Cyclohexenone
Cyclic alcohol
Tertiary alcohol
Ketone
Secondary alcohol
Enol
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
Primary alcohol
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

26628245

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56662710

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4r,4ar,4bs,7r)-7-ethenyl-4,4b,10-trihydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,5,6-tetrahydro-2h-phenanthren-9-one (NP0208040)

MOL for NP0208040 ((1s,4r,4ar,4bs,7r)-7-ethenyl-4,4b,10-trihydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,5,6-tetrahydro-2h-phenanthren-9-one)

3D MOL for NP0208040 ((1s,4r,4ar,4bs,7r)-7-ethenyl-4,4b,10-trihydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,5,6-tetrahydro-2h-phenanthren-9-one)

3D SDF for NP0208040 ((1s,4r,4ar,4bs,7r)-7-ethenyl-4,4b,10-trihydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,5,6-tetrahydro-2h-phenanthren-9-one)

3D-SDF for NP0208040 ((1s,4r,4ar,4bs,7r)-7-ethenyl-4,4b,10-trihydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,5,6-tetrahydro-2h-phenanthren-9-one)

PDB for NP0208040 ((1s,4r,4ar,4bs,7r)-7-ethenyl-4,4b,10-trihydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,5,6-tetrahydro-2h-phenanthren-9-one)

3D PDB for NP0208040 ((1s,4r,4ar,4bs,7r)-7-ethenyl-4,4b,10-trihydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,5,6-tetrahydro-2h-phenanthren-9-one)

SMILES for NP0208040 ((1s,4r,4ar,4bs,7r)-7-ethenyl-4,4b,10-trihydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,5,6-tetrahydro-2h-phenanthren-9-one)

INCHI for NP0208040 ((1s,4r,4ar,4bs,7r)-7-ethenyl-4,4b,10-trihydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,5,6-tetrahydro-2h-phenanthren-9-one)

Structure for NP0208040 ((1s,4r,4ar,4bs,7r)-7-ethenyl-4,4b,10-trihydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,5,6-tetrahydro-2h-phenanthren-9-one)

3D Structure for NP0208040 ((1s,4r,4ar,4bs,7r)-7-ethenyl-4,4b,10-trihydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,5,6-tetrahydro-2h-phenanthren-9-one)