Nomilin 17-beta-D-glucopyranoside
PubChem CID: 44149247
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| Compound Synonyms | Nomilin 17-beta-D-glucopyranoside, 141304-77-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 221.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC(C)C3C(CCC(C(CC4CCCCC4)C4CCCC4)C34CC4)C2CC1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | CO[C@H]O[C@@H]OC[C@]C)CC[C@H][C@@]C6OC3C=O)O)))))C)C=O)C[C@@H][C@]6C)[C@H]OC=O)C)))CC=O)OC7C)C)))))))))))))))ccocc5)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 49.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CO1)CC(O)C1C2CCC(C(OC2CCCCO2)C2CCOC2)C12CO2 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2'R,5aR,7aR,9S,11aR,11bR)-1-acetyloxy-9-[furan-3-yl-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H46O15 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CO1)CC(=O)C1C2CCC(C(OC2CCCCO2)c2ccoc2)C12CO2 |
| Inchi Key | JMNJDNJPYPAJJO-JMTKNFOTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | nomilin-17-beta-d-glucopyranoside |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CC1(C)OC1C(=O)O, CO, COC(C)=O, CO[C@H](C)O[C@H](C)OC, coc |
| Compound Name | Nomilin 17-beta-D-glucopyranoside |
| Exact Mass | 694.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 694.284 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 694.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C34H46O15/c1-15(35)45-20-13-21(37)48-30(2,3)18-12-19(36)33(6)17(32(18,20)5)8-10-31(4,34(33)26(49-34)27(41)42)25(16-9-11-44-14-16)46-29-24(40)22(38)23(39)28(43-7)47-29/h9,11,14,17-18,20,22-26,28-29,38-40H,8,10,12-13H2,1-7H3,(H,41,42)/t17-,18+,20-,22+,23+,24-,25?,26+,28+,29-,31+,32-,33+,34?/m1/s1 |
| Smiles | CC(=O)O[C@@H]1CC(=O)OC([C@H]2[C@]1([C@H]3CC[C@@](C4([C@@]3(C(=O)C2)C)[C@@H](O4)C(=O)O)(C)C(C5=COC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)OC)O)O)O)C)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Paradisi (Plant) Rel Props:Reference:ISBN:9788185042145