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
- 10590
- Core Entity Id
- 14933
- Source Entity Count
- 1
- Preferred Name
- Amethystoicacid
- Name En
- Pubchem Id
- 44584280
- Smiles Canonical
- CC12CCCC(C1CC(C34C2CC(C(C3O)C(=C)C4=O)O)O)(C)C(=O)O
- Molecular Formula
- C20H28O6
- Molecular Weight
- 364.4380
- Inchikey
- XQDWXCVQCUOQHW-OPBMPMSJSA-N
- Inchi
- InChI=1S/C20H28O6/c1-9-14-10(21)7-12-18(2)5-4-6-19(3,17(25)26)11(18)8-13(22)20(12,15(9)23)16(14)24/h10-14,16,21-22,24H,1,4-8H2,2-3H3,(H,25,26)/t10-,11-,12-,13+,14+,16+,18+,19-,20-/m0/s1
- Isomeric Smiles
- C[C@@]12CCC[C@]([C@H]1C[C@H]([C@]34[C@H]2C[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)(C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.1315
- Num H Donors
- 4
- Num H Acceptors
- 5
- 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
Amethystoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Amethystoicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Amethystoicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
amethystoicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Amethystonoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Amethystonoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL516840
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL516840
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Amethystoic acidAmethystonoic acidCHEMBL516840
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015847
Npass
NPC86591
Tcmid
1037
Pub Chem
44584280
Tcmbank
TCMBANKIN000824
Etcm Ingredient
Amethystoic acid
Itcmdb Generated
ITX-INGREDIENT-2FA941FF0CA5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O6/c1-9-14-10(21)7-12-18(2)5-4-6-19(3,17(25)26)11(18)8-13(22)20(12,15(9)23)16(14)24/h10-14,16,21-22,24H,1,4-8H2,2-3H3,(H,25,26)/t10-,11-,12-,13+,14+,16+,18+,19-,20-/m0/s1
Mol Wt
364.4380000000001
Smiles
CC12CCCC(C1CC(C34C2CC(C(C3O)C(=C)C4=O)O)O)(C)C(=O)O
Mol Log P
1.1315
In Ch Ikey
XQDWXCVQCUOQHW-OPBMPMSJSA-N
Num Hdonors
4
Drug Likeness
0.519
Num Hacceptors
5
Isomeric Smiles
C[C@@]12CCC[C@]([C@H]1C[C@H]([C@]34[C@H]2C[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)(C)C(=O)O
Canonical Smiles
CC12CCCC(C1CC(C34C2CC(C(C3O)C(=C)C4=O)O)O)(C)C(=O)O
Herb Alias Names
Amethystonoic acidCHEMBL516840
Molecular Weight
364.190
Molecular Formula
C20H28O6
Molecular Formula
C20H28O6
Molecular Formula
C20H28O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.966
Quantitative Estimate Of Drug Likeness（Qed）
0.519