(E)-4-[17-acetyloxy-12-hydroxy-16-(hydroxymethyl)-1,5,11-trimethyl-19-[(E)-2-methylbut-2-enoyl]oxy-8-oxo-7,14-dioxapentacyclo[11.6.1.02,11.05,10.016,20]icos-9-en-6-yl]-2-hydroxy-5-methoxypent-4-enoic acid
PubChem CID: 102276189
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 195.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCC3C(CC4CCC5CCCC3C54)C2C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | CO/C=C/COC=O)C=CC6C)CCCC6C)CO)CCC6C)COC=O)/C=C/C))/C))))CCC6CO9))CO)))OC=O)C))))))))))))))))))))CCC=O)O))O |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1CC2C(CCC3C2CC2OCC4CCCC3C42)CO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-4-[17-acetyloxy-12-hydroxy-16-(hydroxymethyl)-1,5,11-trimethyl-19-[(E)-2-methylbut-2-enoyl]oxy-8-oxo-7,14-dioxapentacyclo[11.6.1.02,11.05,10.016,20]icos-9-en-6-yl]-2-hydroxy-5-methoxypent-4-enoic acid |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H48O13 |
| Scaffold Graph Node Bond Level | O=C1C=C2C(CCC3C2CC2OCC4CCCC3C42)CO1 |
| Inchi Key | AQPWEMLFCKNXBK-VCULSHAWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | limbonin |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC(=O)O, CC1=CC(=O)OCC1, CO, CO/C=C(/C)C, COC, COC(C)=O |
| Compound Name | (E)-4-[17-acetyloxy-12-hydroxy-16-(hydroxymethyl)-1,5,11-trimethyl-19-[(E)-2-methylbut-2-enoyl]oxy-8-oxo-7,14-dioxapentacyclo[11.6.1.02,11.05,10.016,20]icos-9-en-6-yl]-2-hydroxy-5-methoxypent-4-enoic acid |
| Exact Mass | 676.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 676.309 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 676.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H48O13/c1-8-17(2)31(43)47-23-13-24(46-18(3)37)35(15-36)16-45-26-27(35)34(23,6)21-9-10-32(4)22(33(21,5)28(26)40)12-25(39)48-29(32)19(14-44-7)11-20(38)30(41)42/h8,12,14,20-21,23-24,26-29,36,38,40H,9-11,13,15-16H2,1-7H3,(H,41,42)/b17-8+,19-14+ |
| Smiles | C/C=C(\C)/C(=O)OC1CC(C2(COC3C2C1(C4CCC5(C(OC(=O)C=C5C4(C3O)C)/C(=C/OC)/CC(C(=O)O)O)C)C)CO)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9780896038776