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: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15431
- Core Entity Id
- 20319
- Source Entity Count
- 1
- Preferred Name
- Crotohalimaneicacid
- Name En
- Pubchem Id
- 9995912
- Smiles Canonical
- CC1CCC2=C(C1(C)CCC3=COC=C3)CCCC2(C)C(=O)O
- Molecular Formula
- C20H28O3
- Molecular Weight
- 316.4410
- Inchikey
- QSCGVVYGWUHJIU-VOBQZIQPSA-N
- Inchi
- InChI=1S/C20H28O3/c1-14-6-7-17-16(5-4-10-20(17,3)18(21)22)19(14,2)11-8-15-9-12-23-13-15/h9,12-14H,4-8,10-11H2,1-3H3,(H,21,22)/t14-,19+,20-/m1/s1
- Isomeric Smiles
- C[C@@H]1CCC2=C([C@@]1(C)CCC3=COC=C3)CCC[C@@]2(C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.2198
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Crotohalimaneic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Crotohalimaneicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Crotohalimaneicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
crotohalimaneicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Crotohalimaneic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021748
Tcmid
4267
Pub Chem
9995912
Tcmbank
TCMBANKIN015588
Etcm Ingredient
Crotohalimaneic acid
Itcmdb Generated
ITX-INGREDIENT-B2759D4DFD41
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O3/c1-14-6-7-17-16(5-4-10-20(17,3)18(21)22)19(14,2)11-8-15-9-12-23-13-15/h9,12-14H,4-8,10-11H2,1-3H3,(H,21,22)/t14-,19+,20-/m1/s1
Mol Wt
316.441
Smiles
CC1CCC2=C(C1(C)CCC3=COC=C3)CCCC2(C)C(=O)O
Mol Log P
5.219800000000004
In Ch Ikey
QSCGVVYGWUHJIU-VOBQZIQPSA-N
Num Hdonors
1
Drug Likeness
0.775
Num Hacceptors
2
Isomeric Smiles
C[C@@H]1CCC2=C([C@@]1(C)CCC3=COC=C3)CCC[C@@]2(C)C(=O)O
Canonical Smiles
CC1CCC2=C(C1(C)CCC3=COC=C3)CCCC2(C)C(=O)O
Molecular Weight
316.200
Molecular Formula
C20H28O3
Molecular Formula
C20H28O3
Molecular Formula
C20H28O3
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.065
Quantitative Estimate Of Drug Likeness（Qed）
0.775