Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32542
- Core Entity Id
- 39361
- Source Entity Count
- 1
- Preferred Name
- Santenone
- Name En
- Pubchem Id
- 5321106
- Smiles Canonical
- CC1C2CCC1(C(=O)C2)C
- Molecular Formula
- C9H14O
- Molecular Weight
- 138.2100
- Inchikey
- BDRPBIDNZZQJOI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H14O/c1-6-7-3-4-9(6,2)8(10)5-7/h6-7H,3-5H2,1-2H3
- Isomeric Smiles
- CC1C2CCC1(C(=O)C2)C
- Cas Id
- 20529-87-7
- Ob Score
- 88.3710
- Mol Logp
- 2.0116
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Santenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Santenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Santenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Santenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
santenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,7-dimethylbicyclo[2.2.1]heptan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-cyclopropyl-6-isopropylphenyl methoxymethyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
20529-87-7
Role
alias
Source
TCMBank
Preferred
No
Name
4,7-dimethylbicyclo[2.2.1]heptan-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
7492-82-2
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NT07C
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,7-dimethylbicyclo[2.2.1]heptan-2-one2-cyclopropyl-6-isopropylphenyl methoxymethyl ether20529-87-74,7-dimethylbicyclo[2.2.1]heptan-3-one7492-82-2AC1NT07C
Cross References
Trusted external identifiers retained for this final record.
Cas
20529-87-7
Herb
HBIN043071
Npass
NPC35472
Tcmid
19295
Tcmsp
MOL007595
Sym Map
SMIT00701
Tcm Id
1250
Pub Chem
5321106
Tcmbank
TCMBANKIN036420
Etcm Ingredient
Santenone
Itcmdb Generated
ITX-INGREDIENT-450C2B1ABB8E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C9H14O/c1-6-7-3-4-9(6,2)8(10)5-7/h6-7H,3-5H2,1-2H3
Mol Wt
138.21
Cas Id
20529-87-7
Smiles
CC1C2CCC1(C(=O)C2)C
Mol Log P
2.0116
Version
v1,v2
In Ch Ikey
BDRPBIDNZZQJOI-UHFFFAOYSA-N
Ob Score
88.37188.3710469188.371047
Suppress
0
Num Hdonors
0
Drug Likeness
0.5
Num Hacceptors
1
Isomeric Smiles
CC1C2CCC1(C(=O)C2)C
Molecule Weight
138.23
Canonical Smiles
CC1C2CCC1(C(=O)C2)C
Molecular Weight
138.100
Molecular Weight
138.21
Molecule Formula
C9H14O
Molecular Formula
C9H14O
Molecular Formula
C9H14O
Molecular Formula
C9H14O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.071
Quantitative Estimate Of Drug Likeness（Qed）
0.500