Perillyl alcohol
PubChem CID: 10819
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| Compound Synonyms | PERILLYL ALCOHOL, 536-59-4, Perilla alcohol, Perillol, Isocarveol, p-Mentha-1,8-dien-7-ol, Hydrocumin alcohol, 1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-, Dihydrocuminyl alcohol, Iso-carveol, 4-Isopropenylcyclohex-1-en-1-ylmethanol, 4-Isopropenyl-cyclohex-1-ene-1-methanol, Dihydrocuminic alcohol, (4-(Prop-1-en-2-yl)cyclohex-1-en-1-yl)methanol, 4-Isopropenyl-1-cyclohexene carbinol, (4-prop-1-en-2-ylcyclohexen-1-yl)methanol, FEMA No. 2664, 1-Hydroxymethyl-4-isopropenyl-1-cyclohexene, 4-(1-Methylethenyl)-1-cyclohexene-1-methanol, [4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol, CHEBI:15420, 1,8-p-Menthadien-7-ol, Cyclohex-1-ene-1-methanol, 4-(1-methylethenyl)-, Para-mentha-1,8-dien-7-ol, Perillic alcohol, CHEMBL444711, 319R5C7293, Dl-perillyl alcohol, NSC 641066, EINECS 208-639-9, (+/-)-PERILLYL ALCOHOL, perill alcohol, 1-perillalcohol, CCRIS 8461, UNII-319R5C7293, dihydrocuminyl alcoholn, (-)-Perillyl alcohol?, Spectrum2_000838, Spectrum3_001974, (4-(prop-1-en-2-yl)cyclohex-1-enyl)methanol, BSPBio_003574, SCHEMBL296111, SPECTRUM1505297, SPBio_000795, DTXSID4052180, KBio3_002951, (-)-p-Mentha-1,8-diene-7-ol, HY-N7000, 4-Isopropenyl-1-cyclohexene-methanol, BDBM50252404, CCG-40267, s3853, 4-isopropenyl-cyclohex-1-enylmethanol, AKOS006227854, CS-W019441, FP70326, SB45076, SDCCGMLS-0066882.P001, NCGC00095297-01, NCGC00095297-02, NCGC00095297-03, AC-35110, SY110506, P-MENTHA-1,8-DIEN-7-OL [FHFI], (4-Isopropenyl-1-cyclohexen-1-yl)methanol, DB-065484, DB-071728, NS00013107, EN300-97783, 1-Hydroxymethyl-4-(1-methylvinyl)-cyclohexene, SR-05000002384, SR-05000002384-1, BRD-A13323580-001-03-0, BRD-A13323580-001-04-8, BRD-A13323580-001-05-5, Q15391928, (S)-[4-(1-Propen-2-yl)-1-cyclohexen-1-yl]methanol, Z1198147170, F9405E33-6136-4D27-A15E-C10CDC8C9AC4, (+/-)-1-CYCLOHEXENE-1-METHANOL, 4-(1-METHYLETHENYL)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | OCC=CCCCC6))C=C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Description | Perillyl alcohol is a monoterpene isolated from the essential oils of lavendin, peppermint, spearmint, cherries, celery seeds, and several other plants. In animal studies it has been shown to regress pancreatic, mammary, and liver tumors, to exhibit possible application as a chemopreventative agent for colon, skin, and lung cancer, and as a chemotherapeutic agent for neuroblastoma, and prostate and colon cancer.(PMID: 9855569) [HMDB]. p-Mentha-1,8-dien-7-ol is found in many foods, some of which are caraway, ginger, german camomile, and sweet bay. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 179.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P11712, P33261, P16050, P02791, Q16678, P0DTD1, n.a. |
| Iupac Name | (4-prop-1-en-2-ylcyclohexen-1-yl)methanol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT792, NPT1604 |
| Xlogp | 2.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NDTYTMIUWGWIMO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -2.071 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 2.34 |
| Synonyms | 1-Hydroxymethyl-4-isopropenyl-1-cyclohexene, 1-Hydroxymethyl-4-isopropenylcyclohexene, 1-Perillalcohol, 1,8-P-Menthadien-7-ol, 4-(1-Methylethenyl)-1-cyclohexene-1-methanol, 4-(1-Methylethenyl)-1-cyclohexene-1-methanol, 9CI, 4-Isopropenyl-1-cyclohexene carbinol, 4-Isopropenyl-cyclohex-1-ene-1-methanol, 4-Isopropenylcyclohex-1-en-1-ylmethanol, Dihydrocuminic alcohol, Dihydrocuminyl alcohol, Dihydrocuminyl alcoholn, Hydrocumin alcohol, Iso-carveol, NSC 641066, Para-mentha-1,8-dien-7-ol, Perill alcohol, Perilla alcohol, Perillic alcohol, Perillol, Perillyl alcohol, Isocarveol, p-Mentha-1,8-dien-7-ol, (-)-Perillyl alcohol, (S)-(-)-Perillyl alcohol, 1,8-p-Menthadien-7-ol, Cyclohex-1-ene-1-methanol, 4(1-methylethenyl), Perilla alcohol, (S)-isomer, Perilla alcohol, (R)-isomer, (-)-p-Mentha-1,8-dien-7-ol, (S)-Perillyl alcohol, dihydrocuminyl alcohol, isocarveol, perilla alcohol, perillyl alcohol, perillylalcohol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, CO |
| Compound Name | Perillyl alcohol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.6489694 |
| Inchi | InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3 |
| Smiles | CC(=C)C1CCC(=CC1)CO |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Menthane monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
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