2-Hydroxyswietenine
PubChem CID: 76326957
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| Compound Synonyms | 2-HYDROXYSWIETENINE, CHEMBL2271727 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 150.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC2)C2CCC3C4CCCC(CC3C2C1)C4C |
| Np Classifier Class | Limonoids |
| Deep Smiles | C/C=C/OC=O)[C@H]CC)C)[C@H][C@H]C=O)OC)))O))[C@@]C=O)[C@@]6O)C=C[C@@H]6CC[C@@][C@H]6CC=O)O[C@H]6cccoc5))))))))))C)))))))))C)))))))C |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2C3CC4CCCC(C4O)C3CCC2C(C2CCOC2)O1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(E)-but-2-en-2-yl] (1R,2S,5R,6R,10S,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-ene-14-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H40O10 |
| Scaffold Graph Node Bond Level | O=C1CC2C3=CC4CCCC(C4=O)C3CCC2C(c2ccoc2)O1 |
| Inchi Key | OKSOKDSKQGUUCI-YXRPLECISA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 2-hydroxyswietenine |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)OC(C)=O, CC(=O)OC, CC(C)=CC, CC(C)=O, CO, COC(C)=O, coc |
| Compound Name | 2-Hydroxyswietenine |
| Exact Mass | 584.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 584.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C32H40O10/c1-8-16(2)41-27(36)24-29(3,4)23(22(34)26(35)39-7)31(6)19-9-11-30(5)20(18(19)14-32(24,38)28(31)37)13-21(33)42-25(30)17-10-12-40-15-17/h8,10,12,14-15,19-20,22-25,34,38H,9,11,13H2,1-7H3/b16-8+/t19-,20-,22+,23-,24-,25-,30+,31+,32+/m0/s1 |
| Smiles | C/C=C(\C)/OC(=O)[C@@H]1[C@@]2(C=C3[C@H](CC[C@@]4([C@H]3CC(=O)O[C@H]4C5=COC=C5)C)[C@@](C2=O)([C@H](C1(C)C)[C@H](C(=O)OC)O)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 Swietenia Mahagoni (Plant) Rel Props:Reference:ISBN:9788185042138