Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8795
- Core Entity Id
- 12944
- Source Entity Count
- 1
- Preferred Name
- 8beta-hydroxy-9(11),13-abietadien-12-one
- Name En
- Pubchem Id
- 44427460
- Smiles Canonical
- CC(C)C1=CC2(CCC3C(CCCC3(C2=CC1=O)C)(C)C)O
- Molecular Formula
- C20H30O2
- Molecular Weight
- 302.4580
- Inchikey
- DWDOXTINEVOYSV-FFZOFVMBSA-N
- Inchi
- InChI=1S/C20H30O2/c1-13(2)14-12-20(22)10-7-16-18(3,4)8-6-9-19(16,5)17(20)11-15(14)21/h11-13,16,22H,6-10H2,1-5H3/t16-,19-,20+/m0/s1
- Isomeric Smiles
- CC(C)C1=C[C@@]2(CC[C@@H]3[C@@](C2=CC1=O)(CCCC3(C)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.4354
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8beta-hydroxy-9(11),13-abietadien-12-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8beta-hydroxy-9(11),13-abietadien-12-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEBI:149880
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:149880
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL243549
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL243549
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL13532269
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13532269
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEBI:149880CHEMBL243549SCHEMBL13532269
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013666
Npass
NPC170394
Tcmid
9743
Pub Chem
44427460
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O2/c1-13(2)14-12-20(22)10-7-16-18(3,4)8-6-9-19(16,5)17(20)11-15(14)21/h11-13,16,22H,6-10H2,1-5H3/t16-,19-,20+/m0/s1
Mol Wt
302.458
Mol Log P
4.435400000000005
In Ch Ikey
DWDOXTINEVOYSV-FFZOFVMBSA-N
Num Hdonors
1
Drug Likeness
0.777
Num Hacceptors
2
Isomeric Smiles
CC(C)C1=C[C@@]2(CC[C@@H]3[C@@](C2=CC1=O)(CCCC3(C)C)C)O
Canonical Smiles
CC(C)C1=CC2(CCC3C(CCCC3(C2=CC1=O)C)(C)C)O
Herb Alias Names
CHEMBL243549SCHEMBL13532269CHEBI:149880
Molecular Formula
C20H30O2
Num Rotatable Bonds
1