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
- 13699
- Core Entity Id
- 18397
- Source Entity Count
- 1
- Preferred Name
- Capilliplactone
- Name En
- Pubchem Id
- 5315673
- Smiles Canonical
- CC1CC(=O)C(C1O)O
- Molecular Formula
- C6H10O3
- Molecular Weight
- 130.1430
- Inchikey
- ZJBQKWOWKMFFTA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H10O3/c1-3-2-4(7)6(9)5(3)8/h3,5-6,8-9H,2H2,1H3
- Isomeric Smiles
- CC1CC(=O)C(C1O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.6829
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Capilliplactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Capilliplactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Capilliplactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
capilliplactone
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019660
Tcmid
3123
Pub Chem
5315673
Tcmbank
TCMBANKIN039240
Etcm Ingredient
Capilliplactone
Itcmdb Generated
ITX-INGREDIENT-746E5271A69E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C6H10O3/c1-3-2-4(7)6(9)5(3)8/h3,5-6,8-9H,2H2,1H3
Mol Wt
130.143
Smiles
CC1CC(=O)C(C1O)O
Mol Log P
-0.6829
In Ch Ikey
ZJBQKWOWKMFFTA-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/03123.mol2
Reference
778
Num Hdonors
2
Drug Likeness
0.456
Num Hacceptors
3
Isomeric Smiles
CC1CC(=O)C(C1O)O
Canonical Smiles
CC1CC(=O)C(C1O)O
Molecular Weight
132.040
Molecular Formula
C5H8O4
Molecular Formula
C6H10O3
Molecular Formula
C6H10O3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.009
Quantitative Estimate Of Drug Likeness（Qed）
0.400