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
- 15432
- Core Entity Id
- 20320
- Source Entity Count
- 1
- Preferred Name
- Crotohalimoneicacid
- Name En
- Pubchem Id
- 10381981
- Smiles Canonical
- CC1CCC2=C(C1(C)CC(=O)C3=COC=C3)CCCC2(C)C(=O)O
- Molecular Formula
- C20H26O4
- Molecular Weight
- 330.4240
- Inchikey
- UYLPOJLFURHUGB-GBLZOACLSA-N
- Inchi
- InChI=1S/C20H26O4/c1-13-6-7-16-15(5-4-9-19(16,2)18(22)23)20(13,3)11-17(21)14-8-10-24-12-14/h8,10,12-13H,4-7,9,11H2,1-3H3,(H,22,23)/t13-,19-,20+/m1/s1
- Isomeric Smiles
- C[C@@H]1CCC2=C([C@@]1(C)CC(=O)C3=COC=C3)CCC[C@@]2(C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.8600
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Crotohalimoneic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Crotohalimoneicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Crotohalimoneicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
crotohalimoneicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Crotohalimoneic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021749
Tcmid
4268
Pub Chem
10381981
Tcmbank
TCMBANKIN021151
Etcm Ingredient
Crotohalimoneic acid
Itcmdb Generated
ITX-INGREDIENT-CA0C86EEED15
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O4/c1-13-6-7-16-15(5-4-9-19(16,2)18(22)23)20(13,3)11-17(21)14-8-10-24-12-14/h8,10,12-13H,4-7,9,11H2,1-3H3,(H,22,23)/t13-,19-,20+/m1/s1
Mol Wt
330.4240000000001
Smiles
CC1CCC2=C(C1(C)CC(=O)C3=COC=C3)CCCC2(C)C(=O)O
Mol Log P
4.860000000000004
In Ch Ikey
UYLPOJLFURHUGB-GBLZOACLSA-N
Num Hdonors
1
Drug Likeness
0.632
Num Hacceptors
3
Isomeric Smiles
C[C@@H]1CCC2=C([C@@]1(C)CC(=O)C3=COC=C3)CCC[C@@]2(C)C(=O)O
Canonical Smiles
CC1CCC2=C(C1(C)CC(=O)C3=COC=C3)CCCC2(C)C(=O)O
Molecular Weight
330.180
Molecular Formula
C20H26O4
Molecular Formula
C20H26O4
Molecular Formula
C20H26O4
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.022
Quantitative Estimate Of Drug Likeness（Qed）
0.632