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
- 13677
- Core Entity Id
- 18373
- Source Entity Count
- 1
- Preferred Name
- Canusesnol f
- Name En
- Pubchem Id
- 72805829
- Smiles Canonical
- CC1C(CC(C2=CCC(CC12C)C(=C)C(=O)O)O)O
- Molecular Formula
- C15H22O4
- Molecular Weight
- 266.3370
- Inchikey
- LISPNEILPNWOAY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H22O4/c1-8(14(18)19)10-4-5-11-13(17)6-12(16)9(2)15(11,3)7-10/h5,9-10,12-13,16-17H,1,4,6-7H2,2-3H3,(H,18,19)
- Isomeric Smiles
- CC1C(CC(C2=CCC(CC12C)C(=C)C(=O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.7315
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Canusesnol F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Canusesnol f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Canusesnol f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
canusesnol f
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019630
Npass
NPC36598
Tcmid
3109
Pub Chem
72805829
Tcmbank
TCMBANKIN046771
Etcm Ingredient
Canusesnol F
Itcmdb Generated
ITX-INGREDIENT-0CBC09EAF902
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H22O4/c1-8(14(18)19)10-4-5-11-13(17)6-12(16)9(2)15(11,3)7-10/h5,9-10,12-13,16-17H,1,4,6-7H2,2-3H3,(H,18,19)
Mol Wt
266.3369999999999
Smiles
CC1C(CC(C2=CCC(CC12C)C(=C)C(=O)O)O)O
Mol Log P
1.7315
In Ch Ikey
LISPNEILPNWOAY-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/03109.mol2
Reference
4779
Num Hdonors
3
Drug Likeness
0.525
Num Hacceptors
3
Isomeric Smiles
CC1C(CC(C2=CCC(CC12C)C(=C)C(=O)O)O)O
Canonical Smiles
CC1C(CC(C2=CCC(CC12C)C(=C)C(=O)O)O)O
Molecular Weight
266.150
Molecular Weight
266.33 g/mol
Molecular Formula
C15H22O4
Molecular Formula
C15H22O4
Molecular Formula
C15H22O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.923
Quantitative Estimate Of Drug Likeness（Qed）
0.525