Torilin
PubChem CID: 6450226
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| Compound Synonyms | Torilin, 13018-10-5, [(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] (Z)-2-methylbut-2-enoate, UNII-R81X95X49L, R81X95X49L, TORILIN [MI], 2-Butenoic acid, 2-methyl-, 5-(1-(acetyloxy)-1-methylethyl)-1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-2-oxo-6-azulenyl ester, (5S-(5alpha,6alpha(Z),8alpha,8aalpha))-, 5-(1-(Acetyloxy)-1-methylethyl)-1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-2-oxo-6-azulenyl 2-methyl-2-butenoate (5S-(5alpha,6alpha(Z),8alpha,8aalpha))-, 8,11-dihydroxy-8-angeloyl-11-acetyl-4-guaien-3-one, 1.BETA.-GUAI-4-EN-3-ONE, 8.BETA.,11-DIHYDROXY-, 11-ACETATE 2-METHYLCROTONATE, (Z)-, 2-OXO-6-AZULENYL ESTER, (5S-(5.ALPHA.,6.ALPHA.(Z),8.ALPHA.,8A.ALPHA.))-, 2-BUTENOIC ACID, 2-METHYL-, (5S,6R,8S,8AR)-5-(1-(ACETYLOXY)-1-METHYLETHYL)-1,2,4,5,6,7,8,8A-OCTAHYDRO-3,8-DIMETHYL-2-OXO-6-AZULENYL ESTER, (2Z)-, 2-Butenoic acid, 2-methyl-, (5S,6R,8S,8aR)-5-[1-(acetyloxy)-1-methylethyl]-1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-2-oxo-6-azulenyl ester, (2Z)-, 2-BUTENOIC ACID, 2-METHYL-, 5-(1-(ACETYLOXY)-1-METHYLETHYL)-1,2,4,5,6,7,8,8A-OCTAHYDRO-3,8-DIMETHYL-, ((5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl) (Z)-2-methylbut-2-enoate, GLXC-16406, HY-N1140, AKOS032949031, DA-58662, CS-0016428, Q27287943, 2-OXO-6-AZULENYL ESTER, (5S-(5ALPHA,6ALPHA(Z),8ALPHA,8AALPHA))-, 1BETA-GUAI-4-EN-3-ONE, 8BETA,11-DIHYDROXY-, 11-ACETATE 2-METHYLCROTONATE, (Z)-, 2-Butenoic acid, 2-methyl-, (3aR,4S,6R,7S)-7-(1-(acetyloxy)-1-methylethyl)-2,3,3a,4,5,6,7,8-octahydro-1,4-dimethyl-2-oxo-6-azulenyl ester, (2Z)-, 26296-53-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCCC2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | C/C=CC=O)O[C@@H]C[C@H]C)[C@@H]C=CC=O)C5))C))C[C@@H]7COC=O)C)))C)C)))))))))))/C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] (Z)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H32O5 |
| Scaffold Graph Node Bond Level | O=C1C=C2CCCCCC2C1 |
| Inchi Key | IQWVFAXBJQKUDH-TXCQZRSTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | torilin |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C(=O)OC, CC1=C(C)C(=O)CC1, COC(C)=O |
| Compound Name | Torilin |
| Exact Mass | 376.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 376.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H32O5/c1-8-12(2)21(25)26-20-9-13(3)16-11-19(24)14(4)17(16)10-18(20)22(6,7)27-15(5)23/h8,13,16,18,20H,9-11H2,1-7H3/b12-8-/t13-,16+,18-,20+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1C[C@@H]([C@H]2CC(=O)C(=C2C[C@@H]1C(C)(C)OC(=O)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Torilis Japonica (Plant) Rel Props:Reference:ISBN:9788185042053