Glucoscillaren A
PubChem CID: 114585
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| Compound Synonyms | Glucoscillaren A, BRN 0077969, 11003-96-6, Scillaren + rhamnose + glucose + glucose [German], Scillaren + rhamnose + glucose + glucose, DTXSID80149123, 4-18-00-01660 (Beilstein Handbook Reference), 5-[(3S,8R,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one, 5-((3S,8R,9S,10R,13R,14S,17R)-3-((2R,3R,4S,5R,6S)-5-((2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta(a)phenanthren-17-yl)pyran-2-one, DTXCID1071614 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 284.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCCCC7)CC6)CC5)CC4CCC23)CC1 |
| Np Classifier Class | Bufadienolides |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H][C@H]C)O[C@H][C@@H][C@@H]6O))O))O[C@H]CC[C@]C=C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5cccc=O)oc6))))))))))C)))))))))C)))))))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O |
| Heavy Atom Count | 60.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1670.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | 5-[(3S,8R,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H62O18 |
| Scaffold Graph Node Bond Level | O=c1ccc(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)C=C4CCC23)co1 |
| Inchi Key | UHVXHHKIFHGLAJ-HFOYKOELSA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | glucoscillaren-a |
| Functional Groups | CC(C)=CC, CO, CO[C@@H](C)OC, c=O, coc |
| Compound Name | Glucoscillaren A |
| Exact Mass | 854.394 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 854.394 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 854.9 |
| 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/C42H62O18/c1-18-35(59-39-34(52)31(49)36(26(16-44)58-39)60-38-32(50)29(47)28(46)25(15-43)57-38)30(48)33(51)37(55-18)56-21-8-11-40(2)20(14-21)5-6-24-23(40)9-12-41(3)22(10-13-42(24,41)53)19-4-7-27(45)54-17-19/h4,7,14,17-18,21-26,28-39,43-44,46-53H,5-6,8-13,15-16H2,1-3H3/t18-,21-,22+,23-,24+,25+,26+,28+,29-,30-,31+,32+,33+,34+,35-,36+,37-,38-,39-,40-,41+,42-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)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 Drimia Maritima (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279