Filicinoside B
PubChem CID: 190855
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| Compound Synonyms | Filicinoside B, (-)-Filicinoside B, 156857-60-2, 26-O-beta-D-Glucopyranosyl-3-O-beta-D-glucopyranosyl-5beta-furostan-3beta,22alpha,26-triol, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]oxane-3,4,5-triol, beta-D-Glucopyranoside, (3beta,5beta,22alpha,25S)-22-hydroxyfurostan-3,26-diyl bis-, DTXSID60935546, 26-(Hexopyranosyloxy)-22-hydroxyfurostan-3-yl hexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 228.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCCC7)CC6CCC54)C3C2)CC1 |
| Np Classifier Class | Furostane steroids |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@H]CCCO)O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C))))))))C))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 53.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H66O14 |
| Scaffold Graph Node Bond Level | C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 |
| Inchi Key | DJKIYSUAUHFEBC-HPFSBQRHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | filicinoside b |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)(O)OC, CO, CO[C@@H](C)OC |
| Compound Name | Filicinoside B |
| Exact Mass | 758.445 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 758.445 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 758.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C39H66O14/c1-18(17-49-35-33(46)31(44)29(42)26(15-40)51-35)7-12-39(48)19(2)28-25(53-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)50-36-34(47)32(45)30(43)27(16-41)52-36/h18-36,40-48H,5-17H2,1-4H3/t18-,19-,20+,21-,22+,23-,24-,25-,26+,27+,28-,29+,30+,31-,32-,33+,34+,35+,36+,37-,38-,39?/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)OC1(CC[C@H](C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Filicinus (Plant) Rel Props:Reference:ISBN:9788185042145