IngredientID 6335
(4r)-4-[(3r)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
C13H22O2
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Herb: 1Ingredient: 1Target: 5Links: 8
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6335
- Core Entity Id
- 10221
- Source Entity Count
- 1
- Preferred Name
- (4r)-4-[(3r)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
- Name En
- Pubchem Id
- 14135400
- Smiles Canonical
- CC1=CC(=O)CC(C1CCC(C)O)(C)C
- Molecular Formula
- C13H22O2
- Molecular Weight
- 210.3170
- Inchikey
- UEEJDIUOCUCVHN-PWSUYJOCSA-N
- Inchi
- InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10,12,14H,5-6,8H2,1-4H3/t10-,12+/m1/s1
- Isomeric Smiles
- CC1=CC(=O)CC([C@H]1CC[C@@H](C)O)(C)C
- Cas Id
- Ob Score
- 23.6340
- Mol Logp
- 2.7089
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(4R)-4-[(3R)-3-Hydroxybutyl]-3,5,5-Trimethylcyclohex-2-En-1-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(4R)-4-[(3R)-3-Hydroxybutyl]-3,5,5-Trimethylcyclohex-2-En-1-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(4R)-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(4R)-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4r)-4-[(3r)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4r)-4-[(3r)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4R)-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethyl-1-cyclohex-2-enone
Role
alias
Source
TCMBank
Preferred
No
Name
(4R)-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethyl-cyclohex-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
Blumenol C
Role
alias
Source
HERB_v2
Preferred
No
Name
Blumenol C
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10,12,14H,5-6,8H2,1-4H3/t10-,12+/m1/s1
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10,12,14H,5-6,8H2,1-4H3/t10-,12+/m1/s1
Role
alias
Source
itcmdb_public
Preferred
No
Name
UEEJDIUOCUCVHN-PWSUYJOCSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
UEEJDIUOCUCVHN-PWSUYJOCSA-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4R)-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethyl-1-cyclohex-2-enone(4R)-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethyl-cyclohex-2-en-1-oneBlumenol CInChI=1/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10,12,14H,5-6,8H2,1-4H3/t10-,12+/m1/s1UEEJDIUOCUCVHN-PWSUYJOCSA-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010840
Npass
NPC56512
Tcmsp
MOL012569
Sym Map
SMIT13313
Pub Chem
14135400
Tcmbank
TCMBANKIN029376
Etcm Ingredient
(4R)-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
Itcmdb Generated
ITX-INGREDIENT-ABCCE7CE7A50
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10,12,14H,5-6,8H2,1-4H3/t10-,12+/m1/s1
Mol Wt
210.317
Mol Log P
2.708900000000001
Version
v1,v2
In Ch Ikey
UEEJDIUOCUCVHN-PWSUYJOCSA-N
Ob Score
23.63423.6341506823.634151
Suppress
0
Num Hdonors
1
Drug Likeness
0.777
Num Hacceptors
2
Isomeric Smiles
CC1=CC(=O)CC([C@H]1CC[C@@H](C)O)(C)C
Molecule Weight
210.35
Canonical Smiles
CC1=CC(=O)CC(C1CCC(C)O)(C)C
Herb Alias Names
Blumenol CUEEJDIUOCUCVHN-PWSUYJOCSA-InChI=1/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10,12,14H,5-6,8H2,1-4H3/t10-,12+/m1/s1
Molecular Weight
210.160
Molecular Weight
210.35
Molecular Formula
C13H22O2
Molecular Formula
C13H22O2
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.051
Quantitative Estimate Of Drug Likeness（Qed）
0.727