Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3906
- Core Entity Id
- 7529
- Source Entity Count
- 1
- Preferred Name
- 3beta,12-dihydroxy-13-methyl-6,8,11,13-podo-carpatetraen
- Name En
- Pubchem Id
- 11644754
- Smiles Canonical
- CC1=CC2=C(C=C1O)C3(CCC(C(C3C=C2)(C)C)O)C
- Molecular Formula
- C18H24O2
- Molecular Weight
- 272.3880
- Inchikey
- SJWBGJZSWLEJSB-XYJFISCASA-N
- Inchi
- InChI=1S/C18H24O2/c1-11-9-12-5-6-15-17(2,3)16(20)7-8-18(15,4)13(12)10-14(11)19/h5-6,9-10,15-16,19-20H,7-8H2,1-4H3/t15-,16-,18+/m0/s1
- Isomeric Smiles
- CC1=CC2=C(C=C1O)[C@]3(CC[C@@H](C([C@@H]3C=C2)(C)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.7822
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7540
- 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-6,8,11,13-podocarpatetraen
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3beta,12-dihydroxy-13-methyl-6,8,11,13-podo-carpatetraen
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3beta,12-dihydroxy-13-methyl-6,8,11,13-podo-carpatetraen
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S,4aS,10aR)-1,1,4a,7-tetramethyl-2,3,4,10a-tetrahydrophenanthrene-2,6-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,4aS,10aR)-1,1,4a,7-tetramethyl-2,3,4,10a-tetrahydrophenanthrene-2,6-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta)-13-methylpodocarpa-6,8,11,13-tetraene-3,12-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta)-13-methylpodocarpa-6,8,11,13-tetraene-3,12-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta,12-Dihydroxy-13-methyl-6,8,11,13-podocarpatetraene
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta,12-Dihydroxy-13-methyl-6,8,11,13-podocarpatetraene
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65782
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65782
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27134270
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27134270
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-beta,12-Dihydroxy-13-methyl-6,8,11,13-podocarpatetraen(2S,4aS,10aR)-1,1,4a,7-tetramethyl-2,3,4,10a-tetrahydrophenanthrene-2,6-diol(3beta)-13-methylpodocarpa-6,8,11,13-tetraene-3,12-diol3beta,12-Dihydroxy-13-methyl-6,8,11,13-podocarpatetraeneCHEBI:65782Q27134270
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008010
Npass
NPC22114
Tcmid
6043
Pub Chem
11644754
Etcm Ingredient
3-beta,12-Dihydroxy-13-methyl-6,8,11,13-podocarpatetraen
Itcmdb Generated
ITX-INGREDIENT-D9C30B3D8249
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H24O2/c1-11-9-12-5-6-15-17(2,3)16(20)7-8-18(15,4)13(12)10-14(11)19/h5-6,9-10,15-16,19-20H,7-8H2,1-4H3/t15-,16-,18+/m0/s1
Mol Wt
272.388
Mol Log P
3.782220000000002
In Ch Ikey
SJWBGJZSWLEJSB-XYJFISCASA-N
Num Hdonors
2
Drug Likeness
0.754
Num Hacceptors
2
Isomeric Smiles
CC1=CC2=C(C=C1O)[C@]3(CC[C@@H](C([C@@H]3C=C2)(C)C)O)C
Canonical Smiles
CC1=CC2=C(C=C1O)C3(CCC(C(C3C=C2)(C)C)O)C
Herb Alias Names
3beta,12-Dihydroxy-13-methyl-6,8,11,13-podocarpatetraeneCHEBI:65782Q27134270(3beta)-13-methylpodocarpa-6,8,11,13-tetraene-3,12-diol(2S,4aS,10aR)-1,1,4a,7-tetramethyl-2,3,4,10a-tetrahydrophenanthrene-2,6-diol
Molecular Weight
272.180
Molecular Formula
C18H24O2
Molecular Formula
C18H24O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.969
Quantitative Estimate Of Drug Likeness（Qed）
0.754