NP-MRD: Showing NP-Card for 12-hydroxy-13-methyl-ent-podocarp-6,8,11,13-tetraen-3-one (NP0043066)

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Record Information

Version

1.0

Created at

2021-06-21 00:34:19 UTC

Updated at

2021-06-30 00:18:32 UTC

NP-MRD ID

NP0043066

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-hydroxy-13-methyl-ent-podocarp-6,8,11,13-tetraen-3-one

Provided By

JEOL Database JEOL Logo

Description

CHEMBL3103102 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 12-hydroxy-13-methyl-ent-podocarp-6,8,11,13-tetraen-3-one is found in Flueggea virosa. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on CHEMBL3103102 (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102343D          

 42 44  0  0  0  0            999 V2000
    2.2672   -4.0626    1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -3.1711    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105   -1.7832    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331   -0.9428    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866   -1.4870    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1880   -2.8818    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000   -3.7030    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025   -5.0596    0.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -0.5279   -0.1036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9892   -0.3784    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718   -1.0893   -1.1481 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3576   -0.1001   -1.5460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7755    1.2031   -2.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2241    1.7219   -3.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151    1.8920   -1.1667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4338    2.6581   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855    2.9391   -2.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856    0.8157   -0.6867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5754    1.3449    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775    0.5062    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   -3.4835    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -4.7404    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -4.6488    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.3535    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -3.3371   -0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861   -5.2763   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -1.3623    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377    0.1533    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728    0.1431    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225   -1.3883   -2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668   -1.9923   -0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435    0.1115   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9557   -0.5375   -2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1653    2.0496    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0033    3.5003   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324    3.0705    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791    2.4602   -2.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6880    3.6691   -2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395    3.5062   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627    0.5178   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    2.4140    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957    0.8778    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 11  1  0  0  0  0
  5  6  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  2  0  0  0  0
  2  7  1  0  0  0  0
  7  6  2  0  0  0  0
 13 15  1  0  0  0  0
 13 14  2  0  0  0  0
  9  5  1  0  0  0  0
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 18 19  1  0  0  0  0
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  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  8 26  1  0  0  0  0
M  END

     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.2672   -4.0626    1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -3.1711    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105   -1.7832    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331   -0.9428    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866   -1.4870    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1880   -2.8818    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000   -3.7030    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025   -5.0596    0.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -0.5279   -0.1036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9892   -0.3784    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718   -1.0893   -1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576   -0.1001   -1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7755    1.2031   -2.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2241    1.7219   -3.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151    1.8920   -1.1667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4338    2.6581   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855    2.9391   -2.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856    0.8157   -0.6867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5754    1.3449    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775    0.5062    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   -3.4835    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -4.7404    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -4.6488    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.3535    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -3.3371   -0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861   -5.2763   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -1.3623    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377    0.1533    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728    0.1431    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225   -1.3883   -2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668   -1.9923   -0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435    0.1115   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9557   -0.5375   -2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1653    2.0496    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0033    3.5003   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324    3.0705    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791    2.4602   -2.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6880    3.6691   -2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395    3.5062   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627    0.5178   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    2.4140    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957    0.8778    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 11  1  0
  9 18  1  0
 12 13  1  0
 12 11  1  0
  5  6  1  0
  4  3  1  0
  3  2  2  0
  2  7  1  0
  7  6  2  0
 13 15  1  0
 13 14  2  0
  9  5  1  0
 15 16  1  1
 18 19  1  0
  9 10  1  1
 19 20  2  0
 15 17  1  0
 20  4  1  0
 18 40  1  6
  5  4  2  0
  2  1  1  0
 15 18  1  0
  7  8  1  0
 12 32  1  0
 12 33  1  0
 11 30  1  0
 11 31  1  0
 19 41  1  0
 20 42  1  0
  3 24  1  0
  6 25  1  0
 16 34  1  0
 16 35  1  0
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 10 27  1  0
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 17 37  1  0
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 17 39  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  8 26  1  0
M  END


  Mrv1652306212102343D          

 42 44  0  0  0  0            999 V2000
    2.2672   -4.0626    1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -3.1711    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105   -1.7832    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331   -0.9428    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866   -1.4870    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1880   -2.8818    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000   -3.7030    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025   -5.0596    0.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -0.5279   -0.1036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9892   -0.3784    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718   -1.0893   -1.1481 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3576   -0.1001   -1.5460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7755    1.2031   -2.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2241    1.7219   -3.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151    1.8920   -1.1667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4338    2.6581   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855    2.9391   -2.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856    0.8157   -0.6867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5754    1.3449    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775    0.5062    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   -3.4835    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -4.7404    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -4.6488    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.3535    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -3.3371   -0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861   -5.2763   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3728    0.1431    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7668   -1.9923   -0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1653    2.0496    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0033    3.5003   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324    3.0705    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4296    2.4140    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957    0.8778    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 12 13  1  0  0  0  0
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  4  3  1  0  0  0  0
  3  2  2  0  0  0  0
  2  7  1  0  0  0  0
  7  6  2  0  0  0  0
 13 15  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  1  1  0  0  0
 18 19  1  0  0  0  0
  9 10  1  1  0  0  0
 19 20  2  0  0  0  0
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 20  4  1  0  0  0  0
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  5  4  2  0  0  0  0
  2  1  1  0  0  0  0
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  3 24  1  0  0  0  0
  6 25  1  0  0  0  0
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 10 27  1  0  0  0  0
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 17 37  1  0  0  0  0
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 17 39  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043066

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C([H])=C([H])[C@]3([H])C(C(=O)C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C1C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O2/c1-11-9-12-5-6-15-17(2,3)16(20)7-8-18(15,4)13(12)10-14(11)19/h5-6,9-10,15,19H,7-8H2,1-4H3/t15-,18+/m1/s1

> <INCHI_KEY>
GARWSBVNXDNAOV-QAPCUYQASA-N

> <FORMULA>
C18H22O2

> <MOLECULAR_WEIGHT>
270.372

> <EXACT_MASS>
270.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.25304827467054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aR,10aS)-6-hydroxy-1,1,4a,7-tetramethyl-1,2,3,4,4a,10a-hexahydrophenanthren-2-one

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
4.575414028000001

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.544119019237332

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.823501141630874

> <JCHEM_PKA_STRONGEST_BASIC>
-5.940516115851623

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
82.3679

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aR,10aS)-6-hydroxy-1,1,4a,7-tetramethyl-4,10a-dihydro-3H-phenanthren-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.2672   -4.0626    1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -3.1711    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105   -1.7832    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331   -0.9428    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866   -1.4870    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1880   -2.8818    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000   -3.7030    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025   -5.0596    0.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -0.5279   -0.1036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9892   -0.3784    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718   -1.0893   -1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576   -0.1001   -1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7755    1.2031   -2.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2241    1.7219   -3.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151    1.8920   -1.1667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4338    2.6581   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855    2.9391   -2.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856    0.8157   -0.6867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5754    1.3449    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775    0.5062    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   -3.4835    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -4.7404    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -4.6488    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.3535    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -3.3371   -0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861   -5.2763   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -1.3623    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377    0.1533    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728    0.1431    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225   -1.3883   -2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668   -1.9923   -0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435    0.1115   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9557   -0.5375   -2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1653    2.0496    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0033    3.5003   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324    3.0705    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791    2.4602   -2.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6880    3.6691   -2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395    3.5062   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627    0.5178   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    2.4140    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957    0.8778    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 11  1  0
  9 18  1  0
 12 13  1  0
 12 11  1  0
  5  6  1  0
  4  3  1  0
  3  2  2  0
  2  7  1  0
  7  6  2  0
 13 15  1  0
 13 14  2  0
  9  5  1  0
 15 16  1  1
 18 19  1  0
  9 10  1  1
 19 20  2  0
 15 17  1  0
 20  4  1  0
 18 40  1  6
  5  4  2  0
  2  1  1  0
 15 18  1  0
  7  8  1  0
 12 32  1  0
 12 33  1  0
 11 30  1  0
 11 31  1  0
 19 41  1  0
 20 42  1  0
  3 24  1  0
  6 25  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  8 26  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       2.267  -4.063   1.121  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.107  -3.171   0.789  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.210  -1.783   0.941  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.133  -0.943   0.628  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.087  -1.487   0.162  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.188  -2.882   0.026  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.100  -3.703   0.331  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.203  -5.060   0.194  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.275  -0.528  -0.104  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.989  -0.378   1.262  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.272  -1.089  -1.148  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.358  -0.100  -1.546  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.776   1.203  -2.039  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.224   1.722  -3.063  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.715   1.892  -1.167  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.434   2.658  -0.046  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.986   2.939  -2.049  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.686   0.816  -0.687  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.575   1.345   0.203  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.278   0.506   0.808  0.00  0.00           C+0
HETATM   21  H   UNK     0       3.141  -3.483   1.438  0.00  0.00           H+0
HETATM   22  H   UNK     0       2.002  -4.740   1.939  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.559  -4.649   0.244  0.00  0.00           H+0
HETATM   24  H   UNK     0       2.143  -1.353   1.300  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.115  -3.337  -0.303  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.086  -5.276  -0.144  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.228  -1.362   1.687  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.938   0.153   1.195  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.373   0.143   2.002  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.723  -1.388  -2.052  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.767  -1.992  -0.771  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.043   0.112  -0.721  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.956  -0.538  -2.354  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.165   2.050   0.487  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.003   3.500  -0.459  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.732   3.071   0.686  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.479   2.460  -2.895  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.688   3.669  -2.469  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.240   3.506  -1.484  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.163   0.518  -1.614  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.430   2.414   0.321  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.096   0.878   1.417  0.00  0.00           H+0
CONECT    1    2   21   22   23                                             
CONECT    2    3    7    1                                                  
CONECT    3    4    2   24                                                  
CONECT    4    3   20    5                                                  
CONECT    5    6    9    4                                                  
CONECT    6    5    7   25                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7   26                                                       
CONECT    9   11   18    5   10                                             
CONECT   10    9   27   28   29                                             
CONECT   11    9   12   30   31                                             
CONECT   12   13   11   32   33                                             
CONECT   13   12   15   14                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   18                                             
CONECT   16   15   34   35   36                                             
CONECT   17   15   37   38   39                                             
CONECT   18    9   19   40   15                                             
CONECT   19   18   20   41                                                  
CONECT   20   19    4   42                                                  
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    3                                                            
CONECT   25    6                                                            
CONECT   26    8                                                            
CONECT   27   10                                                            
CONECT   28   10                                                            
CONECT   29   10                                                            
CONECT   30   11                                                            
CONECT   31   11                                                            
CONECT   32   12                                                            
CONECT   33   12                                                            
CONECT   34   16                                                            
CONECT   35   16                                                            
CONECT   36   16                                                            
CONECT   37   17                                                            
CONECT   38   17                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

RDKit          3D

42 44  0  0  0  0  0  0  0  0999 V2000
    2.2672   -4.0626    1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -3.1711    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105   -1.7832    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331   -0.9428    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866   -1.4870    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1880   -2.8818    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000   -3.7030    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025   -5.0596    0.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -0.5279   -0.1036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9892   -0.3784    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718   -1.0893   -1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576   -0.1001   -1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7755    1.2031   -2.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2241    1.7219   -3.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151    1.8920   -1.1667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4338    2.6581   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855    2.9391   -2.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856    0.8157   -0.6867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5754    1.3449    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775    0.5062    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   -3.4835    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -4.7404    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -4.6488    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.3535    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -3.3371   -0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861   -5.2763   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -1.3623    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377    0.1533    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728    0.1431    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225   -1.3883   -2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668   -1.9923   -0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435    0.1115   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9557   -0.5375   -2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1653    2.0496    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0033    3.5003   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324    3.0705    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791    2.4602   -2.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6880    3.6691   -2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395    3.5062   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627    0.5178   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    2.4140    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957    0.8778    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 11  1  0
  9 18  1  0
 12 13  1  0
 12 11  1  0
  5  6  1  0
  4  3  1  0
  3  2  2  0
  2  7  1  0
  7  6  2  0
 13 15  1  0
 13 14  2  0
  9  5  1  0
 15 16  1  1
 18 19  1  0
  9 10  1  1
 19 20  2  0
 15 17  1  0
 20  4  1  0
 18 40  1  6
  5  4  2  0
  2  1  1  0
 15 18  1  0
  7  8  1  0
 12 32  1  0
 12 33  1  0
 11 30  1  0
 11 31  1  0
 19 41  1  0
 20 42  1  0
  3 24  1  0
  6 25  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  8 26  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₈H₂₂O₂

Average Mass

270.3720 Da

Monoisotopic Mass

270.16198 Da

IUPAC Name

(4aR,10aS)-6-hydroxy-1,1,4a,7-tetramethyl-1,2,3,4,4a,10a-hexahydrophenanthren-2-one

Traditional Name

(4aR,10aS)-6-hydroxy-1,1,4a,7-tetramethyl-4,10a-dihydro-3H-phenanthren-2-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C([H])=C([H])[C@]3([H])C(C(=O)C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C1C([H])([H])[H]

InChI Identifier

InChI=1S/C18H22O2/c1-11-9-12-5-6-15-17(2,3)16(20)7-8-18(15,4)13(12)10-14(11)19/h5-6,9-10,15,19H,7-8H2,1-4H3/t15-,18+/m1/s1

InChI Key

GARWSBVNXDNAOV-QAPCUYQASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Flueggea virosa	JEOL database	Chao, C.-H., et al, J. Nat. Prod. 77, 22 (2014)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Phenanthrene
Hydrophenanthrene
Naphthalene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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
logP	4.4	ALOGPS
logP	4.58	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.82	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	82.37 m³·mol⁻¹	ChemAxon
Polarizability	31.25 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

31125048

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76317306

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Authors unspecified: Childhood Acute Myeloid Leukemia/Other Myeloid Malignancies Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389454 ]
Chao, C.-H., et al. (2014). Chao, C.-H., et al, J. Nat. Prod. 77, 22 (2014). J. Nat. Prod..

Showing NP-Card for 12-hydroxy-13-methyl-ent-podocarp-6,8,11,13-tetraen-3-one (NP0043066)

MOL for NP0043066 (12-hydroxy-13-methyl-ent-podocarp-6,8,11,13-tetraen-3-one)

3D MOL for NP0043066 (12-hydroxy-13-methyl-ent-podocarp-6,8,11,13-tetraen-3-one)

3D SDF for NP0043066 (12-hydroxy-13-methyl-ent-podocarp-6,8,11,13-tetraen-3-one)

3D-SDF for NP0043066 (12-hydroxy-13-methyl-ent-podocarp-6,8,11,13-tetraen-3-one)

PDB for NP0043066 (12-hydroxy-13-methyl-ent-podocarp-6,8,11,13-tetraen-3-one)

3D PDB for NP0043066 (12-hydroxy-13-methyl-ent-podocarp-6,8,11,13-tetraen-3-one)

SMILES for NP0043066 (12-hydroxy-13-methyl-ent-podocarp-6,8,11,13-tetraen-3-one)

INCHI for NP0043066 (12-hydroxy-13-methyl-ent-podocarp-6,8,11,13-tetraen-3-one)

Structure for NP0043066 (12-hydroxy-13-methyl-ent-podocarp-6,8,11,13-tetraen-3-one)

3D Structure for NP0043066 (12-hydroxy-13-methyl-ent-podocarp-6,8,11,13-tetraen-3-one)