Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38077
- Core Entity Id
- 61666
- Source Entity Count
- 1
- Preferred Name
- 12-hydroxydehydro-abietic acid
- Name En
- Pubchem Id
- 13370050
- Smiles Canonical
- CC(C)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C)O
- Molecular Formula
- C20H28O3
- Molecular Weight
- 316.4410
- Inchikey
- AYDJDNNMKHXZOQ-MISYRCLQSA-N
- Inchi
- InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h10-12,17,21H,5-9H2,1-4H3,(H,22,23)/t17-,19-,20-/m1/s1
- Isomeric Smiles
- CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.6105
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
12-hydroxydehydro-abietic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
12-hydroxydehydro-abietic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
12-hydroxydehydro-abietic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
12-Hydroxydehydroabietic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-Hydroxydehydroabietic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL523920
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL523920
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
12-Hydroxydehydroabietic AcidCHEMBL523920
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000878
Npass
NPC249340
Tcmid
37459
Pub Chem
13370050
Tcmbank
TCMBANKIN022479
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h10-12,17,21H,5-9H2,1-4H3,(H,22,23)/t17-,19-,20-/m1/s1
Mol Wt
316.4409999999999
Smiles
CC(C)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C)O
Mol Log P
4.610500000000004
In Ch Ikey
AYDJDNNMKHXZOQ-MISYRCLQSA-N
Num Hdonors
2
Drug Likeness
0.837
Num Hacceptors
2
Isomeric Smiles
CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)O
Canonical Smiles
CC(C)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C)O
Herb Alias Names
12-Hydroxydehydroabietic AcidCHEMBL523920
Molecular Weight
316.4 g/mol
Molecular Formula
C20H28O3
Molecular Formula
C20H28O3
Num Rotatable Bonds
2