Kulactone
PubChem CID: 15560423
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| Compound Synonyms | KULACTONE, 22611-36-5, (2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione, (13S,14S,17S)-16beta-Hydroxy-3-oxolanosta-7,24-diene-21-oic acid gamma-lactone, (2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-1(20)-ene-6,16-dione, CHEMBL464664, HY-N9343, AKOS040760507, FK74058, CS-0159491, G17112 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C4CC(C)CC4CC23)C1 |
| Np Classifier Class | Lanostane, Tirucallane and Euphane triterpenoids |
| Deep Smiles | CC=CCC[C@H]C=O)O[C@@H][C@@H]5[C@]C)CC[C@H]C=CC[C@@H][C@]6C)CCC=O)C6C)C)))))))))[C@]6C9)C)))))))))))))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C4CC(O)OC4CC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 936.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H44O3 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CC=C3C2CCC2C3CC3OC(=O)CC32)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZIVZDNPCRURPNL-QCWHEMHRSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.8 |
| Logs | -6.872 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.059 |
| Synonyms | kulactone |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, COC(C)=O |
| Compound Name | Kulactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 452.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.789309800000002 |
| Inchi | InChI=1S/C30H44O3/c1-18(2)9-8-10-19-25-22(33-26(19)32)17-30(7)21-11-12-23-27(3,4)24(31)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,11,19-20,22-23,25H,8,10,12-17H2,1-7H3/t19-,20+,22+,23+,25-,28-,29+,30-/m1/s1 |
| Smiles | CC(=CCC[C@@H]1[C@@H]2[C@H](C[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)OC1=O)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9780896038776; ISBN:9788171360536; ISBN:9788172360818; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Melia Dubia (Plant) Rel Props:Source_db:npass_chem_all