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: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38070
- Core Entity Id
- 61609
- Source Entity Count
- 1
- Preferred Name
- 12-hydroxy-6,7-secoabieta-8,11,13-triene-6,7-dial
- Name En
- Pubchem Id
- 15404650
- Smiles Canonical
- CC(C)C1=C(C=C(C(=C1)C=O)C2(CCCC(C2C=O)(C)C)C)O
- Molecular Formula
- C20H28O3
- Molecular Weight
- 316.4410
- Inchikey
- WFKAJHXRTWDPAT-AZUAARDMSA-N
- Inchi
- InChI=1S/C20H28O3/c1-13(2)15-9-14(11-21)16(10-17(15)23)20(5)8-6-7-19(3,4)18(20)12-22/h9-13,18,23H,6-8H2,1-5H3/t18-,20+/m0/s1
- Isomeric Smiles
- CC(C)C1=C(C=C(C(=C1)C=O)[C@]2(CCCC([C@@H]2C=O)(C)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.6110
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
12-Hydroxy-6,7-secoabieta-8,11,13-triene-6,7-dial
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
12-hydroxy-6,7-secoabieta-8,11,13-triene-6,7-dial
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
12-hydroxy-6,7-secoabieta-8,11,13-triene-6,7-dial
Role
preferred
Source
TCMBank
Preferred
Yes
Name
12-hydroxy-6,7-secoabieta-8,11,13-triene-6,7-dial
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
12-hydroxy-6,7-secoabieta-8,11,13-trien-6,7-dial
Role
alias
Source
HERB_v2
Preferred
No
Name
12-hydroxy-6,7-secoabieta-8,11,13-trien-6,7-dial
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL226185
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL226185
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17388698
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17388698
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
12-hydroxy-6,7-secoabieta-8,11,13-trien-6,7-dialCHEMBL226185SCHEMBL17388698
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000871
Npass
NPC3009
Tcmid
10695
Pub Chem
15404650
Tcmbank
TCMBANKIN046585
Etcm Ingredient
12-Hydroxy-6,7-secoabieta-8,11,13-triene-6,7-dial
Itcmdb Generated
ITX-INGREDIENT-CA49EE6B99B8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O3/c1-13(2)15-9-14(11-21)16(10-17(15)23)20(5)8-6-7-19(3,4)18(20)12-22/h9-13,18,23H,6-8H2,1-5H3/t18-,20+/m0/s1
Mol Wt
316.441
Smiles
CC(C)C1=C(C=C(C(=C1)C=O)C2(CCCC(C2C=O)(C)C)C)O
Mol Log P
4.611000000000005
In Ch Ikey
WFKAJHXRTWDPAT-AZUAARDMSA-N
Mol2 Path
/TCM_database/2007_3d_all/10696.mol2
Reference
4298
Num Hdonors
1
Drug Likeness
0.825
Num Hacceptors
3
Isomeric Smiles
CC(C)C1=C(C=C(C(=C1)C=O)[C@]2(CCCC([C@@H]2C=O)(C)C)C)O
Canonical Smiles
CC(C)C1=C(C=C(C(=C1)C=O)C2(CCCC(C2C=O)(C)C)C)O
Herb Alias Names
CHEMBL226185SCHEMBL1738869812-hydroxy-6,7-secoabieta-8,11,13-trien-6,7-dial
Molecular Weight
316.200
Molecular Formula
C20H28O3
Molecular Formula
C20H28O3
Molecular Formula
C20H28O3
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.908
Quantitative Estimate Of Drug Likeness（Qed）
0.825