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
- 9889
- Core Entity Id
- 14160
- Source Entity Count
- 1
- Preferred Name
- Ailanthoidiol
- Name En
- Pubchem Id
- 5316925
- Smiles Canonical
- CC(CCOC1=CC=C(C=C1)C=CCO)CO
- Molecular Formula
- C14H20O3
- Molecular Weight
- 236.3110
- Inchikey
- VMNOPCJJVMEHIS-NSCUHMNNSA-N
- Inchi
- InChI=1S/C14H20O3/c1-12(11-16)8-10-17-14-6-4-13(5-7-14)3-2-9-15/h2-7,12,15-16H,8-11H2,1H3/b3-2+
- Isomeric Smiles
- CC(CCOC1=CC=C(C=C1)/C=C/CO)CO
- Cas Id
- Ob Score
- Mol Logp
- 2.0894
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.7620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ailanthoidiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ailanthoidiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ailanthoidiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ailanthoidiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-[4-[(E)-3-hydroxyprop-1-enyl]phenoxy]-2-methylbutan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[4-[(E)-3-hydroxyprop-1-enyl]phenoxy]-2-methylbutan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229046
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229046
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4059672
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4059672
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-[4-[(E)-3-hydroxyprop-1-enyl]phenoxy]-2-methylbutan-1-olCHEBI:229046CHEMBL4059672
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014940
Npass
NPC305853
Tcmid
775
Pub Chem
5316925
Tcmbank
TCMBANKIN039410
Etcm Ingredient
Ailanthoidiol
Itcmdb Generated
ITX-INGREDIENT-CBB92D8BCFF2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H20O3/c1-12(11-16)8-10-17-14-6-4-13(5-7-14)3-2-9-15/h2-7,12,15-16H,8-11H2,1H3/b3-2+
Mol Wt
236.311
Smiles
CC(CCOC1=CC=C(C=C1)C=CCO)CO
Mol Log P
2.089400000000001
In Ch Ikey
VMNOPCJJVMEHIS-NSCUHMNNSA-N
Mol2 Path
/TCM_database/2007_3d_all/00775.mol2
Reference
1521, 2176
Num Hdonors
2
Drug Likeness
0.762
Num Hacceptors
3
Isomeric Smiles
CC(CCOC1=CC=C(C=C1)/C=C/CO)CO
Canonical Smiles
CC(CCOC1=CC=C(C=C1)C=CCO)CO
Herb Alias Names
CHEMBL4059672CHEBI:2290464-[4-[(E)-3-hydroxyprop-1-enyl]phenoxy]-2-methylbutan-1-ol
Molecular Weight
236.140
Molecular Weight
236.31 g/mol
Molecular Formula
C14H20O3
Molecular Formula
C14H20O3
Molecular Formula
C14H20O3
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.054
Quantitative Estimate Of Drug Likeness（Qed）
0.762