ITCMDBv1
IngredientID 3905

3beta,12-dihydroxy-13-methyl-5,8,11,13-podocar-patetraen-7-one

C18H22O3

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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3905
Core Entity Id
7528
Source Entity Count
1
Preferred Name
3beta,12-dihydroxy-13-methyl-5,8,11,13-podocar-patetraen-7-one
Name En
Pubchem Id
11694896
Smiles Canonical
CC1=CC2=C(C=C1O)C3(CCC(C(C3=CC2=O)(C)C)O)C
Molecular Formula
C18H22O3
Molecular Weight
286.3710
Inchikey
XKTPGZPMUGPQQP-FUHWJXTLSA-N
Inchi
InChI=1S/C18H22O3/c1-10-7-11-12(8-13(10)19)18(4)6-5-16(21)17(2,3)15(18)9-14(11)20/h7-9,16,19,21H,5-6H2,1-4H3/t16-,18+/m0/s1
Isomeric Smiles
CC1=CC2=C(C=C1O)[C@]3(CC[C@@H](C(C3=CC2=O)(C)C)O)C
Cas Id
Ob Score
Mol Logp
3.2619
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
0
Drug Likeness
0.7690
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
3-beta,12-Dihydroxy-13-methyl-5,8,11,13-podocarpatetraen-7-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3beta,12-dihydroxy-13-methyl-5,8,11,13-podocar-patetraen-7-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3beta,12-dihydroxy-13-methyl-5,8,11,13-podocar-patetraen-7-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2S,4aS)-2,6-dihydroxy-1,1,4a,7-tetramethyl-3,4-dihydro-2H-phenanthren-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,4aS)-2,6-dihydroxy-1,1,4a,7-tetramethyl-3,4-dihydro-2H-phenanthren-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta)-3,12-dihydroxy-13-methylpodocarpa-5,8,11,13-tetraen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta)-3,12-dihydroxy-13-methylpodocarpa-5,8,11,13-tetraen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta,12-Dihydroxy-13-methyl-5,8,11,13-podocarpatetraene-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta,12-Dihydroxy-13-methyl-5,8,11,13-podocarpatetraene-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65781
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65781
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27134269
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27134269
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-beta,12-Dihydroxy-13-methyl-5,8,11,13-podocarpatetraen-7-one(2S,4aS)-2,6-dihydroxy-1,1,4a,7-tetramethyl-3,4-dihydro-2H-phenanthren-9-one(3beta)-3,12-dihydroxy-13-methylpodocarpa-5,8,11,13-tetraen-7-one3beta,12-Dihydroxy-13-methyl-5,8,11,13-podocarpatetraene-7-oneCHEBI:65781Q27134269

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN008009
Npass
NPC263986
Tcmid
6044
Pub Chem
11694896
Etcm Ingredient
3-beta,12-Dihydroxy-13-methyl-5,8,11,13-podocarpatetraen-7-one
Itcmdb Generated
ITX-INGREDIENT-2DC1B9777AAC

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C18H22O3/c1-10-7-11-12(8-13(10)19)18(4)6-5-16(21)17(2,3)15(18)9-14(11)20/h7-9,16,19,21H,5-6H2,1-4H3/t16-,18+/m0/s1
Mol Wt
286.371
Mol Log P
3.261920000000002
In Ch Ikey
XKTPGZPMUGPQQP-FUHWJXTLSA-N
Num Hdonors
2
Drug Likeness
0.769
Num Hacceptors
3
Isomeric Smiles
CC1=CC2=C(C=C1O)[C@]3(CC[C@@H](C(C3=CC2=O)(C)C)O)C
Canonical Smiles
CC1=CC2=C(C=C1O)C3(CCC(C(C3=CC2=O)(C)C)O)C
Herb Alias Names
3beta,12-Dihydroxy-13-methyl-5,8,11,13-podocarpatetraene-7-oneCHEBI:65781(3beta)-3,12-dihydroxy-13-methylpodocarpa-5,8,11,13-tetraen-7-one(2S,4aS)-2,6-dihydroxy-1,1,4a,7-tetramethyl-3,4-dihydro-2H-phenanthren-9-oneQ27134269
Molecular Weight
286.160
Molecular Formula
C18H22O3
Molecular Formula
C18H22O3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.954
Quantitative Estimate Of Drug Likeness（Qed）
0.769