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
- 13679
- Core Entity Id
- 18375
- Source Entity Count
- 1
- Preferred Name
- Canusesnol h
- Name En
- Pubchem Id
- 11230153
- Smiles Canonical
- CC1C(CC(C2=CCC(CC12C)C(=O)C)O)O
- Molecular Formula
- C14H22O3
- Molecular Weight
- 238.3270
- Inchikey
- ZHZBKRYUXNEVME-FRIOWNFISA-N
- Inchi
- InChI=1S/C14H22O3/c1-8-12(16)6-13(17)11-5-4-10(9(2)15)7-14(8,11)3/h5,8,10,12-13,16-17H,4,6-7H2,1-3H3/t8-,10-,12-,13-,14-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H](C[C@H](C2=CC[C@H](C[C@]12C)C(=O)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.6797
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Canusesnol H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Canusesnol h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Canusesnol h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
canusesnol h
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019632
Npass
NPC65632
Tcmid
3111
Pub Chem
11230153
Tcmbank
TCMBANKIN048315
Etcm Ingredient
Canusesnol H
Itcmdb Generated
ITX-INGREDIENT-D28D64CFE917
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H22O3/c1-8-12(16)6-13(17)11-5-4-10(9(2)15)7-14(8,11)3/h5,8,10,12-13,16-17H,4,6-7H2,1-3H3/t8-,10-,12-,13-,14-/m1/s1
Mol Wt
238.327
Smiles
CC1C(CC(C2=CCC(CC12C)C(=O)C)O)O
Mol Log P
1.6797
In Ch Ikey
ZHZBKRYUXNEVME-FRIOWNFISA-N
Mol2 Path
/TCM_database/2007_3d_all/03111.mol2
Reference
4779
Num Hdonors
2
Drug Likeness
0.683
Num Hacceptors
3
Isomeric Smiles
C[C@@H]1[C@@H](C[C@H](C2=CC[C@H](C[C@]12C)C(=O)C)O)O
Canonical Smiles
CC1C(CC(C2=CCC(CC12C)C(=O)C)O)O
Molecular Weight
238.160
Molecular Weight
238.32 g/mol
Molecular Formula
C14H22O3
Molecular Formula
C14H22O3
Molecular Formula
C14H22O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.863
Quantitative Estimate Of Drug Likeness（Qed）
0.683