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
- 13672
- Core Entity Id
- 18368
- Source Entity Count
- 1
- Preferred Name
- Canusesnol a
- Name En
- Pubchem Id
- 11161037
- Smiles Canonical
- CC1=C2CC(CCC2(C=CC1=O)C)(C(C)(C)O)O
- Molecular Formula
- C15H22O3
- Molecular Weight
- 250.3380
- Inchikey
- GTXZXLMTNCLDCE-CABCVRRESA-N
- Inchi
- InChI=1S/C15H22O3/c1-10-11-9-15(18,13(2,3)17)8-7-14(11,4)6-5-12(10)16/h5-6,17-18H,7-9H2,1-4H3/t14-,15+/m1/s1
- Isomeric Smiles
- CC1=C2C[C@@](CC[C@]2(C=CC1=O)C)(C(C)(C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.1340
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Canusesnol A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Canusesnol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Canusesnol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
canusesnol a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4AS,7S)-7-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2(4aH)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4AS,7S)-7-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2(4aH)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aS,7S)-7-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6,8-dihydro-5H-naphthalen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS,7S)-7-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6,8-dihydro-5H-naphthalen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
816456-90-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
816456-90-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032961766
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032961766
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9062
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9062
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4AS,7S)-7-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2(4aH)-one(4aS,7S)-7-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6,8-dihydro-5H-naphthalen-2-one816456-90-3AKOS032961766FS-9062
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019625
Npass
NPC184370
Tcmid
3104
Pub Chem
11161037
Tcmbank
TCMBANKIN038875
Etcm Ingredient
Canusesnol A
Itcmdb Generated
ITX-INGREDIENT-B6423A87286C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H22O3/c1-10-11-9-15(18,13(2,3)17)8-7-14(11,4)6-5-12(10)16/h5-6,17-18H,7-9H2,1-4H3/t14-,15+/m1/s1
Mol Wt
250.338
Smiles
CC1=C2CC(CCC2(C=CC1=O)C)(C(C)(C)O)O
Mol Log P
2.134000000000001
In Ch Ikey
GTXZXLMTNCLDCE-CABCVRRESA-N
Mol2 Path
/TCM_database/2007_3d_all/03104.mol2
Reference
4779
Num Hdonors
2
Drug Likeness
0.749
Num Hacceptors
3
Isomeric Smiles
CC1=C2C[C@@](CC[C@]2(C=CC1=O)C)(C(C)(C)O)O
Canonical Smiles
CC1=C2CC(CCC2(C=CC1=O)C)(C(C)(C)O)O
Herb Alias Names
816456-90-3(4aS,7S)-7-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6,8-dihydro-5H-naphthalen-2-oneAKOS032961766FS-9062(4AS,7S)-7-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2(4aH)-one
Molecular Weight
250.160
Molecular Weight
250.33 g/mol
Molecular Formula
C15H22O3
Molecular Formula
C15H22O3
Molecular Formula
C15H22O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.930
Quantitative Estimate Of Drug Likeness（Qed）
0.749