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
- 4571
- Core Entity Id
- 8271
- Source Entity Count
- 1
- Preferred Name
- 3-isopropyl-5-acetoxycyclohexene-2-one-1
- Name En
- Pubchem Id
- 643556
- Smiles Canonical
- CC(C)C1=CC(=O)CC(C1)OC(=O)C
- Molecular Formula
- C11H16O3
- Molecular Weight
- 196.2460
- Inchikey
- WDBAEUGYJCJMES-NSHDSACASA-N
- Inchi
- InChI=1S/C11H16O3/c1-7(2)9-4-10(13)6-11(5-9)14-8(3)12/h4,7,11H,5-6H2,1-3H3/t11-/m0/s1
- Isomeric Smiles
- CC(C)C1=CC(=O)C[C@H](C1)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.8634
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Isopropyl-5-acetoxycyclohexene-2-one-1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-Isopropyl-5-acetoxycyclohexene-2-one-1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-isopropyl-5-acetoxycyclohexene-2-one-1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-isopropyl-5-acetoxycyclohexene-2-one-1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
稻草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DAO CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rice Straw
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-Isopropyl-5-acetoxycyclohexene-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Isopropyl-5-acetoxycyclohexene-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C11H16O3/c1-7(2)9-4-10(13)6-11(5-9)14-8(3)12/h4,7,11H,5-6H2,1-3H3/t11-/m0/s1
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C11H16O3/c1-7(2)9-4-10(13)6-11(5-9)14-8(3)12/h4,7,11H,5-6H2,1-3H3/t11-/m0/s1
Role
alias
Source
itcmdb_public
Preferred
No
Name
WDBAEUGYJCJMES-NSHDSACASA-
Role
alias
Source
HERB_v2
Preferred
No
Name
WDBAEUGYJCJMES-NSHDSACASA-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
稻草DAO CAORice Straw3-Isopropyl-5-acetoxycyclohexene-2-oneInChI=1/C11H16O3/c1-7(2)9-4-10(13)6-11(5-9)14-8(3)12/h4,7,11H,5-6H2,1-3H3/t11-/m0/s1WDBAEUGYJCJMES-NSHDSACASA-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008770
Npass
NPC87366
Tcmid
4495
Pub Chem
643556
Tcmbank
TCMBANKIN046060
Etcm Ingredient
3-Isopropyl-5-acetoxycyclohexene-2-one-1
Itcmdb Generated
ITX-INGREDIENT-880F0F3F0BFC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C11H16O3/c1-7(2)9-4-10(13)6-11(5-9)14-8(3)12/h4,7,11H,5-6H2,1-3H3/t11-/m0/s1
Mol Wt
196.246
Mol Log P
1.8634
In Ch Ikey
WDBAEUGYJCJMES-NSHDSACASA-N
Tcm Name
稻草
Tcm Name2
DAO CAO
Mol2 Path
/TCM_database/2007_3d_all/04496.mol2
Reference
3801
Num Hdonors
0
Tcm Name En
Rice Straw
Drug Likeness
0.633
Num Hacceptors
3
Isomeric Smiles
CC(C)C1=CC(=O)C[C@H](C1)OC(=O)C
Canonical Smiles
CC(C)C1=CC(=O)CC(C1)OC(=O)C
Herb Alias Names
3-Isopropyl-5-acetoxycyclohexene-2-oneWDBAEUGYJCJMES-NSHDSACASA-InChI=1/C11H16O3/c1-7(2)9-4-10(13)6-11(5-9)14-8(3)12/h4,7,11H,5-6H2,1-3H3/t11-/m0/s1
Molecular Weight
196.110
Molecular Formula
C11H16O3
Molecular Formula
C11H16O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.508
Quantitative Estimate Of Drug Likeness（Qed）
0.633