Kulinone
PubChem CID: 44567124
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| Compound Synonyms | KULINONE, 21688-61-9, CHEBI:70528, (5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one, (13alpha,14beta,17alpha)-16beta-Hydroxy-5alpha-lanosta-7,24-dien-3-one, 16-hydroxylanosta-7,24-dien-3-one, CHEMBL464491, AKOS040760063, FK74057, DA-59885, HY-116038, CS-0063577, Q27138859 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Np Classifier Class | Lanostane, Tirucallane and Euphane triterpenoids |
| Deep Smiles | CC=CCC[C@H][C@@H][C@@H]O)C[C@][C@@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C)))))C)))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 830.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O2 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CC=C3C4CCCC4CCC32)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YORJEFOAAXJWIS-QOXWJFHWSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -6.459 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.553 |
| Synonyms | kulinone |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, CO |
| Compound Name | Kulinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 440.7 |
| 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 | -7.064914400000001 |
| Inchi | InChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)26-23(31)18-30(8)22-12-13-24-27(4,5)25(32)15-16-28(24,6)21(22)14-17-29(26,30)7/h10,12,20-21,23-24,26,31H,9,11,13-18H2,1-8H3/t20-,21+,23+,24+,26-,28-,29+,30-/m1/s1 |
| Smiles | C[C@H](CCC=C(C)C)[C@@H]1[C@H](C[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O |
| Nring | 4.0 |
| 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:9788171360536; ISBN:9788172360818 - 2. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Melia Dubia (Plant) Rel Props:Source_db:npass_chem_all