Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37578
- Core Entity Id
- 56635
- Source Entity Count
- 1
- Preferred Name
- 11,12,14-trihydroxyabieta-8,11,13-trien-7-one
- Name En
- Pubchem Id
- 11404802
- Smiles Canonical
- CC(C)C1=C(C2=C(C(=C1O)O)C3(CCCC(C3CC2=O)(C)C)C)O
- Molecular Formula
- C20H28O4
- Molecular Weight
- 332.4400
- Inchikey
- DECBSGPKFYQQFD-YUNKPMOVSA-N
- Inchi
- InChI=1S/C20H28O4/c1-10(2)13-16(22)14-11(21)9-12-19(3,4)7-6-8-20(12,5)15(14)18(24)17(13)23/h10,12,22-24H,6-9H2,1-5H3/t12-,20-/m0/s1
- Isomeric Smiles
- CC(C)C1=C(C2=C(C(=C1O)O)[C@]3(CCCC([C@@H]3CC2=O)(C)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.5972
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
11,12,14-Trihydroxyabieta-8,11,13-trien-7-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
11,12,14-Trihydroxyabieta-8,11,13-trien-7-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
11,12,14-trihydroxyabieta-8,11,13-trien-7-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
11,12,14-trihydroxyabieta-8,11,13-trien-7-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
台湾杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAI WAN SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cryptomeria-like Taiwania
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL479312
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL479312
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
台湾杉TAI WAN SHANCryptomeria-like TaiwaniaCHEMBL479312
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000250
Npass
NPC92079
Tcmid
21663
Pub Chem
11404802
Tcmbank
TCMBANKIN041854
Etcm Ingredient
11,12,14-Trihydroxyabieta-8,11,13-trien-7-one
Itcmdb Generated
ITX-INGREDIENT-F2AB46CC5670
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O4/c1-10(2)13-16(22)14-11(21)9-12-19(3,4)7-6-8-20(12,5)15(14)18(24)17(13)23/h10,12,22-24H,6-9H2,1-5H3/t12-,20-/m0/s1
Mol Wt
332.44
Mol Log P
4.597200000000005
In Ch Ikey
DECBSGPKFYQQFD-YUNKPMOVSA-N
Tcm Name
台湾杉
Tcm Name2
TAI WAN SHAN
Mol2 Path
/TCM_database/2007_3d_all/21679.mol2
Reference
4443
Num Hdonors
3
Tcm Name En
Cryptomeria-like Taiwania
Drug Likeness
0.519
Num Hacceptors
4
Isomeric Smiles
CC(C)C1=C(C2=C(C(=C1O)O)[C@]3(CCCC([C@@H]3CC2=O)(C)C)C)O
Canonical Smiles
CC(C)C1=C(C2=C(C(=C1O)O)C3(CCCC(C3CC2=O)(C)C)C)O
Herb Alias Names
CHEMBL479312
Molecular Weight
332.200
Molecular Formula
C20H28O4
Molecular Formula
C20H28O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.441
Quantitative Estimate Of Drug Likeness（Qed）
0.519