Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8233
- Core Entity Id
- 12324
- Source Entity Count
- 1
- Preferred Name
- 7beta,15-dihydroxydehydroabietic acid
- Name En
- Pubchem Id
- 21626423
- Smiles Canonical
- CC12CCCC(C1CC(C3=C2C=CC(=C3)C(C)(C)O)O)(C)C(=O)O
- Molecular Formula
- C20H28O4
- Molecular Weight
- 332.4400
- Inchikey
- ALGYTGOYQATWBA-LNKGRISISA-N
- Inchi
- InChI=1S/C20H28O4/c1-18(2,24)12-6-7-14-13(10-12)15(21)11-16-19(14,3)8-5-9-20(16,4)17(22)23/h6-7,10,15-16,21,24H,5,8-9,11H2,1-4H3,(H,22,23)/t15-,16+,19+,20+/m0/s1
- Isomeric Smiles
- C[C@]12CCC[C@@]([C@@H]1C[C@@H](C3=C2C=CC(=C3)C(C)(C)O)O)(C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.4998
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7beta,15-dihydroxydehydroabietic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7beta,15-dihydroxydehydroabietic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1R,4aS,9S,10aR)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4aS,9S,10aR)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL604673
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL604673
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,4aS,9S,10aR)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acidCHEMBL604673
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013065
Npass
NPC293831
Tcmid
41122
Pub Chem
21626423
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O4/c1-18(2,24)12-6-7-14-13(10-12)15(21)11-16-19(14,3)8-5-9-20(16,4)17(22)23/h6-7,10,15-16,21,24H,5,8-9,11H2,1-4H3,(H,22,23)/t15-,16+,19+,20+/m0/s1
Mol Wt
332.4400000000001
Mol Log P
3.499800000000002
In Ch Ikey
ALGYTGOYQATWBA-LNKGRISISA-N
Num Hdonors
3
Drug Likeness
0.774
Num Hacceptors
3
Isomeric Smiles
C[C@]12CCC[C@@]([C@@H]1C[C@@H](C3=C2C=CC(=C3)C(C)(C)O)O)(C)C(=O)O
Canonical Smiles
CC12CCCC(C1CC(C3=C2C=CC(=C3)C(C)(C)O)O)(C)C(=O)O
Herb Alias Names
CHEMBL604673(1R,4aS,9S,10aR)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
Molecular Formula
C20H28O4
Num Rotatable Bonds
2