Nimbilin
PubChem CID: 6442484
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| Compound Synonyms | Nimbilin, 126617-60-5, (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) (E)-2-methylbut-2-enoate, [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] (E)-2-methylbut-2-enoate |
|---|---|
| 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 | C/C=C/C=O)OCCCOC=O)C)))CCC6C)CCCO)OCC=CC)CC5)cccoc5)))))))C7C)CC%11OC%14)))OC=O)/C=C/cccccc6))))))))))))))))))))C)))))))C |
| Heavy Atom Count | 52.0 |
| 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 | 1510.0 |
| 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] (E)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H50O10 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1C2OCC3CCCC(C4CCOC5CC(c6ccoc6)C=C5C41)C32 |
| Inchi Key | NTNUMTAFBRLDAX-RJYQGEKKSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | nimbilin |
| Esol Class | Poorly soluble |
| Functional Groups | C/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 | Nimbilin |
| Exact Mass | 714.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 714.34 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 714.8 |
| 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/C42H50O10/c1-8-23(2)39(46)51-32-20-31(49-25(4)43)40(5)22-48-36-37(40)41(32,6)30-19-34(45)50-29-18-28(27-16-17-47-21-27)24(3)35(29)42(30,7)38(36)52-33(44)15-14-26-12-10-9-11-13-26/h8-17,21,28-32,34,36-38,45H,18-20,22H2,1-7H3/b15-14+,23-8+ |
| Smiles | C/C=C(\C)/C(=O)OC1CC(C2(COC3C2C1(C4CC(OC5CC(C(=C5C4(C3OC(=O)/C=C/C6=CC=CC=C6)C)C)C7=COC=C7)O)C)C)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