[17-acetyloxy-8-(furan-3-yl)-4-hydroxy-1,9,11,16-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] 2-methylprop-2-enoate
PubChem CID: 14563366
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1C2CCC3CCCC(C4CCCC5CC(C6CCCC6)CC5C41)C32 |
| Np Classifier Class | Limonoids |
| Deep Smiles | OCOCCCC=C5CCC%10)CC)COC=O)C=C)C))))CCCC6CC%10OC=O)/C=C/cccccc6)))))))))))OC5))))C))OC=O)C))))))))C)))C))cccoc5 |
| Heavy Atom Count | 51.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1C2OCC3CCCC(C4CCOC5CC(C6CCOC6)CC5C41)C32 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [17-acetyloxy-8-(furan-3-yl)-4-hydroxy-1,9,11,16-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] 2-methylprop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C41H48O10 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1C2OCC3CCCC(C4CCOC5CC(c6ccoc6)C=C5C41)C32 |
| Inchi Key | KGJBTXSQLRRSAE-BUHFOSPRSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | nimbolicin |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C(=O)OC, CC(C)=C(C)C, COC, COC(C)=O, COC(C)O, c/C=C/C(=O)OC, coc |
| Compound Name | [17-acetyloxy-8-(furan-3-yl)-4-hydroxy-1,9,11,16-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] 2-methylprop-2-enoate |
| Exact Mass | 700.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 700.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 700.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C41H48O10/c1-22(2)38(45)50-31-19-30(48-24(4)42)39(5)21-47-35-36(39)40(31,6)29-18-33(44)49-28-17-27(26-15-16-46-20-26)23(3)34(28)41(29,7)37(35)51-32(43)14-13-25-11-9-8-10-12-25/h8-16,20,27-31,33,35-37,44H,1,17-19,21H2,2-7H3/b14-13+ |
| Smiles | CC1=C2C(CC1C3=COC=C3)OC(CC4C2(C(C5C6C4(C(CC(C6(CO5)C)OC(=O)C)OC(=O)C(=C)C)C)OC(=O)/C=C/C7=CC=CC=C7)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9780896038776