ITCMDBv1
IngredientID 6382

Perillyl acetate

C12H18O2

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Herb: 4Ingredient: 1Target: 9Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6382
Core Entity Id
10272
Source Entity Count
1
Preferred Name
Perillyl acetate
Name En
Pubchem Id
5325829
Smiles Canonical
CC(=C)C1CCC(=CC1)COC(=O)C
Molecular Formula
C12H18O2
Molecular Weight
194.2740
Inchikey
WTXBCFKGCNWPLS-GFCCVEGCSA-N
Inchi
InChI=1S/C12H18O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h4,12H,1,5-8H2,2-3H3
Isomeric Smiles
CC(=C)C1CCC(=CC1)COC(=O)C
Cas Id
15111-96-3
Ob Score
31.3466
Mol Logp
2.8521
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
3
Drug Likeness
0.5100
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
[(4S)-4-Isopropenyl-1-Cyclohexenyl]Methyl Acetate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Perillyl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Perillyl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Perillyl acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Perillyl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
[(4S)-4-Isopropenyl-1-Cyclohexenyl]Methyl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(4S)-4-isopropenyl-1-cyclohexenyl]methyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(4S)-4-isopropenyl-1-cyclohexenyl]methyl acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
[(4s)-4-isopropenyl-1-cyclohexenyl]methyl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
[(4s)-4-isopropenyl-1-cyclohexenyl]methyl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4-prop-1-en-2-ylcyclohexen-1-yl)methyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4-prop-1-en-2-ylcyclohexen-1-yl)methyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
1,8-P-Menthadien-7-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
1,8-P-Menthadien-7-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-, acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-, acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
15111-96-3
Role
alias
Source
HERB_v2
Preferred
No
Name
15111-96-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS006287469
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS006287469
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydrocuminyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydrocuminyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C12H18O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h4,12H,1,5-8H2,2-3H
Role
alias
Source
TCMBank
Preferred
No
Name
Menthadien-7-carbinyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Menthadien-7-carbinyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Perilla acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Perilla acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16002382
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16002382
Role
alias
Source
itcmdb_public
Preferred
No
Name
WTXBCFKGCNWPLS-GFCCVEGCSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
WTXBCFKGCNWPLS-GFCCVEGCSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
[(4S)-4-prop-1-en-2-yl-1-cyclohexenyl]methyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(4S)-4-prop-1-en-2-yl-1-cyclohexenyl]methyl ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [(4S)-4-isopropenyl-1-cyclohexenyl]methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
p-Mentha-1,8-dien-7-ol, acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Mentha-1,8-dien-7-ol, acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Mentha-1,8-dien-7-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Mentha-1,8-dien-7-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

[(4S)-4-Isopropenyl-1-Cyclohexenyl]Methyl Acetate(4-prop-1-en-2-ylcyclohexen-1-yl)methyl acetate1,8-P-Menthadien-7-yl acetate1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-, acetate15111-96-3AKOS006287469Dihydrocuminyl acetateInChI=1/C12H18O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h4,12H,1,5-8H2,2-3HMenthadien-7-carbinyl acetatePerilla acetateSCHEMBL16002382WTXBCFKGCNWPLS-GFCCVEGCSA-N[(4S)-4-prop-1-en-2-yl-1-cyclohexenyl]methyl acetate[(4S)-4-prop-1-en-2-yl-1-cyclohexenyl]methyl ethanoateacetic acid [(4S)-4-isopropenyl-1-cyclohexenyl]methyl esterp-Mentha-1,8-dien-7-ol, acetatep-Mentha-1,8-dien-7-yl acetate

Cross References

Trusted external identifiers retained for this final record.

Cas
15111-96-3
Herb
HBIN010893HBIN039239
Npass
NPC186996
Tcmid
333774024640616
Tcmsp
MOL003583MOL012349
Sym Map
SMIT05632SMIT13112
Pub Chem
532582961780
Tcmbank
TCMBANKIN032540
Etcm Ingredient
Perillyl acetate[(4S)-4-isopropenyl-1-cyclohexenyl]methyl acetate
Itcmdb Generated
ITX-INGREDIENT-3C49B7BE9E51ITX-INGREDIENT-EBCCDFDB4DF3

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C12H18O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h4,12H,1,5-8H2,2-3H3InChI=1S/C12H18O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h4,12H,1,5-8H2,2-3H3/t12-/m1/s1
Mol Wt
194.274
Cas Id
15111-96-3
Mol Log P
2.852100000000001
Version
v1,v2
In Ch Ikey
WTXBCFKGCNWPLS-GFCCVEGCSA-NWTXBCFKGCNWPLS-UHFFFAOYSA-N
Ob Score
31.34656831.3465680931.34731.6235047531.624
Suppress
0
Num Hdonors
0
Drug Likeness
0.51
Num Hacceptors
2
Isomeric Smiles
CC(=C)C1CCC(=CC1)COC(=O)CCC(=C)[C@H]1CCC(=CC1)COC(=O)C
Molecule Weight
194.3
Canonical Smiles
CC(=C)C1CCC(=CC1)COC(=O)C
Herb Alias Names
SCHEMBL16002382WTXBCFKGCNWPLS-GFCCVEGCSA-NAKOS006287469
Molecular Weight
194.130
Molecular Weight
194.27
Molecular Formula
C12H18O2
Molecular Formula
C12H18O2
Molecular Formula
C12H18O2
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.4890.828
Quantitative Estimate Of Drug Likeness（Qed）
0.510