methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate
PubChem CID: 102285346
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC1C1CC2CC3CC4CCCC(C)C4CC3C2C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)C[C@H][C@@]C)[C@H]O[C@H]C5=CC)[C@@H]C5)C=CCOC5=O)))O)))))))))[C@@H][C@@H][C@]6C)C=O)C=C[C@@]6C)C=O)OC)))))))))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | OC1CCCC2CC3OC4CC(C5CCOC5O)CC4C3CC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H34O10 |
| Scaffold Graph Node Bond Level | O=C1OCC=C1C1C=C2C(C1)OC1CC3CC=CC(=O)C3CC21 |
| Inchi Key | BVQNIBAODYOZFD-YLUOUPASSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | desacetylnimbinolide |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CC1=CC(O)OC1=O, CC=CC(C)=O, CO, COC, COC(C)=O |
| Compound Name | methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate |
| Exact Mass | 530.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 530.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H34O10/c1-12-13(14-10-19(31)38-24(14)33)9-15-20(12)28(4)16(11-18(30)35-5)27(3)17(29)7-8-26(2,25(34)36-6)22(27)21(32)23(28)37-15/h7-8,10,13,15-16,19,21-23,31-32H,9,11H2,1-6H3/t13-,15-,16-,19?,21-,22+,23-,26-,27+,28-/m1/s1 |
| Smiles | CC1=C2[C@@H](C[C@H]1C3=CC(OC3=O)O)O[C@H]4[C@@]2([C@@H]([C@@]5([C@@H]([C@H]4O)[C@](C=CC5=O)(C)C(=O)OC)C)CC(=O)OC)C |
| 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; ISBN:9788185042053