Naheedin
PubChem CID: 129754
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| Compound Synonyms | Naheedin, 20,22-Dihydroazadirachtol, 106807-35-6, [(5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2S,3R,5S)-5-butan-2-yl-2-hydroxyoxolan-3-yl]-11-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate, Azadirachtol, 20,22-dihydro-, Cholesta-1,14-dien-3-one, 7-(acetyloxy)-21,23-epoxy-11,21-dihydroxy-4,4,8-trimethyl-, (5alpha,7alpha,11alpha,13alpha,17alpha,21S,23R)-, ((5R,7R,8R,9R,10S,11R,13S,17S)-17-((2S,3R,5S)-5-butan-2-yl-2-hydroxyoxolan-3-yl)-11-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta(a)phenanthren-7-yl) acetate, (1R,2S,7R,9R,10R,14S,15S,17R)-17-Hydroxy-14-((2S,3R,5R)-2-hydroxy-5-(2-methylpropyl)oxolan-3-yl)-2,6,6,10,15-pentamethyl-5-oxotetracyclo(8.7.0.0,.0,)heptadeca-3,11-dien-9-yl acetic acid, (1R,2S,7R,9R,10R,14S,15S,17R)-17-Hydroxy-14-[(2S,3R,5R)-2-hydroxy-5-(2-methylpropyl)oxolan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-3,11-dien-9-yl acetic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CCC23)C1 |
| Np Classifier Class | Apotirucallane triterpenoids, Limonoids |
| Deep Smiles | CCC[C@H]O[C@@H][C@H]C5)[C@@H]CC=C[C@@]5C)C[C@@H]O)[C@H][C@@]6C)[C@H]OC=O)C)))C[C@@H][C@]6C)C=CC=O)C6C)C)))))))))))))))))))O))))C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C(C4CCOC4)CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2S,3R,5S)-5-butan-2-yl-2-hydroxyoxolan-3-yl]-11-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H48O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(CCC3C4=CCC(C5CCOC5)C4CCC32)C1 |
| Inchi Key | WDFBTQUPHDHIQD-YUOXBHLDSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | naheedin |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)C=CC, CC(=O)OC, CC=C(C)C, CO, CO[C@@H](C)O |
| Compound Name | Naheedin |
| Exact Mass | 528.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 528.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C32H48O6/c1-9-17(2)22-14-19(28(36)38-22)20-10-11-23-31(20,7)16-21(34)27-30(6)13-12-25(35)29(4,5)24(30)15-26(32(23,27)8)37-18(3)33/h11-13,17,19-22,24,26-28,34,36H,9-10,14-16H2,1-8H3/t17?,19-,20+,21-,22+,24+,26-,27-,28+,30+,31+,32-/m1/s1 |
| Smiles | CCC(C)[C@@H]1C[C@@H]([C@H](O1)O)[C@@H]2CC=C3[C@]2(C[C@H]([C@H]4[C@]3([C@@H](C[C@@H]5[C@@]4(C=CC(=O)C5(C)C)C)OC(=O)C)C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/1593280