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
- 13681
- Core Entity Id
- 18377
- Source Entity Count
- 1
- Preferred Name
- Canusesnol j
- Name En
- Pubchem Id
- 11425225
- Smiles Canonical
- CC1CC(=O)C=C(C12CCC(C2)C(=C)CO)CO
- Molecular Formula
- C15H22O3
- Molecular Weight
- 250.3380
- Inchikey
- FAZOKTVSMLHHMC-TYNCELHUSA-N
- Inchi
- InChI=1S/C15H22O3/c1-10(8-16)12-3-4-15(7-12)11(2)5-14(18)6-13(15)9-17/h6,11-12,16-17H,1,3-5,7-9H2,2H3/t11-,12+,15-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC(=O)C=C([C@@]12CC[C@@H](C2)C(=C)CO)CO
- Cas Id
- Ob Score
- Mol Logp
- 1.8490
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Canusesnol J
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Canusesnol j
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Canusesnol j
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
canusesnol j
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019634
Npass
NPC224156
Tcmid
3113
Pub Chem
11425225
Tcmbank
TCMBANKIN042343
Etcm Ingredient
Canusesnol J
Itcmdb Generated
ITX-INGREDIENT-136BA5785EB8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H22O3/c1-10(8-16)12-3-4-15(7-12)11(2)5-14(18)6-13(15)9-17/h6,11-12,16-17H,1,3-5,7-9H2,2H3/t11-,12+,15-/m1/s1
Mol Wt
250.3379999999999
Smiles
CC1CC(=O)C=C(C12CCC(C2)C(=C)CO)CO
Mol Log P
1.849
In Ch Ikey
FAZOKTVSMLHHMC-TYNCELHUSA-N
Mol2 Path
/TCM_database/2007_3d_all/03113.mol2
Reference
4779
Num Hdonors
2
Drug Likeness
0.752
Num Hacceptors
3
Isomeric Smiles
C[C@@H]1CC(=O)C=C([C@@]12CC[C@@H](C2)C(=C)CO)CO
Canonical Smiles
CC1CC(=O)C=C(C12CCC(C2)C(=C)CO)CO
Molecular Weight
250.160
Molecular Weight
250.33 g/mol
Molecular Formula
C15H22O3
Molecular Formula
C15H22O3
Molecular Formula
C15H22O3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.886
Quantitative Estimate Of Drug Likeness（Qed）
0.616