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
- 9395
- Core Entity Id
- 13609
- Source Entity Count
- 1
- Preferred Name
- Acerogenin c
- Name En
- Pubchem Id
- 10040223
- Smiles Canonical
- C1CCC2=CC(=C(C=C2)O)OC3=CC=C(CCC(=O)C1)C=C3
- Molecular Formula
- C19H20O3
- Molecular Weight
- 296.3660
- Inchikey
- DMCJCKWHLCLVNV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H20O3/c20-16-4-2-1-3-15-8-12-18(21)19(13-15)22-17-10-6-14(5-9-16)7-11-17/h6-8,10-13,21H,1-5,9H2
- Isomeric Smiles
- C1CCC2=CC(=C(C=C2)O)OC3=CC=C(CCC(=O)C1)C=C3
- Cas Id
- Ob Score
- Mol Logp
- 4.4126
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acerogenin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acerogenin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
acerogenin c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-hydroxy-2-oxatricyclo(13.2.2.13,7)icosa-1(17),3,5,7(20),15,18-hexaen-12-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
87425-32-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
87425-32-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL589990
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL589990
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4112475
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4112475
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-hydroxy-2-oxatricyclo(13.2.2.13,7)icosa-1(17),3,5,7(20),15,18-hexaen-12-one4-hydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-one87425-32-9CHEMBL589990SCHEMBL4112475
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014378
Npass
NPC3221
Tcmid
99
Pub Chem
10040223
Tcmbank
TCMBANKIN049706
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H20O3/c20-16-4-2-1-3-15-8-12-18(21)19(13-15)22-17-10-6-14(5-9-16)7-11-17/h6-8,10-13,21H,1-5,9H2
Mol Wt
296.366
Smiles
C1CCC2=CC(=C(C=C2)O)OC3=CC=C(CCC(=O)C1)C=C3
Mol Log P
4.412600000000003
In Ch Ikey
DMCJCKWHLCLVNV-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/00099.mol2
Reference
4380
Num Hdonors
1
Drug Likeness
0.783
Num Hacceptors
3
Isomeric Smiles
C1CCC2=CC(=C(C=C2)O)OC3=CC=C(CCC(=O)C1)C=C3
Canonical Smiles
C1CCC2=CC(=C(C=C2)O)OC3=CC=C(CCC(=O)C1)C=C3
Herb Alias Names
4-hydroxy-2-oxatricyclo(13.2.2.13,7)icosa-1(17),3,5,7(20),15,18-hexaen-12-one4-hydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-oneCHEMBL589990SCHEMBL411247587425-32-9
Molecular Weight
296.4 g/mol
Molecular Formula
C19H20O3
Molecular Formula
C19H20O3
Num Rotatable Bonds
0