Nimbolin B
PubChem CID: 6443005
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| Compound Synonyms | Nimbolin B, Nimbolin B, (-)-, 24480-42-0, Cinnamic acid, 2beta-(3-furyl)-3,3a,6,6a,6b,7,8,9,9a,10,11a,11b,12,12a- tetradecahydro-5,7beta,9beta-trihydroxy- 1,6balpha,9aalpha,12aalpha-tetramethyl-2H,5H-cyclopent(a)isobenzofuro(7,1-gh)(3)benzoxepin-12beta-yl ester 7,9-diacetate, (-)- |
|---|---|
| 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 | O=COCCOCCC5CCC9C)C=CC)CCC5OCC%10)O)))))ccocc5))))))))))C)CCC6OC=O)C)))))OC=O)C))))))C)))))))/C=C/cccccc6 |
| Heavy Atom Count | 49.0 |
| 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 | 1380.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [17,19-diacetyloxy-8-(furan-3-yl)-4-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H46O10 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1C2OCC3CCCC(C4CCOC5CC(c6ccoc6)C=C5C41)C32 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YVGHEOPJZLXYKH-OUKQBFOZSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5641025641025641 |
| Logs | -4.955 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.729 |
| Synonyms | nimbolin b |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=C(C)C, COC, COC(C)=O, COC(C)O, c/C=C/C(=O)OC, coc |
| Compound Name | Nimbolin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 674.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 674.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 674.8 |
| 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 |
| Esol | -6.569401848979593 |
| Inchi | InChI=1S/C39H46O10/c1-21-26(25-14-15-44-19-25)16-27-33(21)39(6)28(17-32(43)48-27)38(5)30(47-23(3)41)18-29(46-22(2)40)37(4)20-45-34(35(37)38)36(39)49-31(42)13-12-24-10-8-7-9-11-24/h7-15,19,26-30,32,34-36,43H,16-18,20H2,1-6H3/b13-12+ |
| Smiles | CC1=C2C(CC1C3=COC=C3)OC(CC4C2(C(C5C6C4(C(CC(C6(CO5)C)OC(=O)C)OC(=O)C)C)OC(=O)/C=C/C7=CC=CC=C7)C)O |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
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FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Melia Composita (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Melia Dubia (Plant) Rel Props:Reference: - 6. Outgoing r'ship
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