Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9396
- Core Entity Id
- 13611
- Source Entity Count
- 1
- Preferred Name
- Acerogenin e
- Name En
- Pubchem Id
- 10402312
- Smiles Canonical
- C1CCC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CCC(=O)C1)O
- Molecular Formula
- C19H20O3
- Molecular Weight
- 296.3660
- Inchikey
- HJJZJFOFYZSPGU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H20O3/c20-15-4-2-1-3-13-6-9-18(21)16(11-13)17-12-14(5-8-15)7-10-19(17)22/h6-7,9-12,21-22H,1-5,8H2
- Isomeric Smiles
- C1CCC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CCC(=O)C1)O
- Cas Id
- Ob Score
- Mol Logp
- 3.9929
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acerogenin E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acerogenin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acerogenin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
acerogenin e
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,17-dihydroxytricyclo(12.3.1.12,6)nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,17-dihydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
52467-12-6
Role
alias
Source
HERB_v2
Preferred
No
Name
52467-12-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL517914
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL517914
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL23268432
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL23268432
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,17-dihydroxytricyclo(12.3.1.12,6)nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one3,17-dihydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one52467-12-6CHEMBL517914SCHEMBL23268432
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014379
Npass
NPC286222
Tcmid
100
Pub Chem
10402312
Tcmbank
TCMBANKIN045055
Etcm Ingredient
Acerogenin E
Itcmdb Generated
ITX-INGREDIENT-39DD828B8FE8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H20O3/c20-15-4-2-1-3-13-6-9-18(21)16(11-13)17-12-14(5-8-15)7-10-19(17)22/h6-7,9-12,21-22H,1-5,8H2
Mol Wt
296.366
Smiles
C1CCC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CCC(=O)C1)O
Mol Log P
3.992900000000003
In Ch Ikey
HJJZJFOFYZSPGU-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/00100.mol2
Reference
4304
Num Hdonors
2
Drug Likeness
0.772
Num Hacceptors
3
Isomeric Smiles
C1CCC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CCC(=O)C1)O
Canonical Smiles
C1CCC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CCC(=O)C1)O
Herb Alias Names
3,17-dihydroxytricyclo(12.3.1.12,6)nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one3,17-dihydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-oneCHEMBL517914SCHEMBL2326843252467-12-6
Molecular Weight
296.140
Molecular Weight
296.4 g/mol
Molecular Formula
C19H20O3
Molecular Formula
C19H20O3
Molecular Formula
C19H20O3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.837
Quantitative Estimate Of Drug Likeness（Qed）
0.772