Marianoside A
PubChem CID: 11671819
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| Compound Synonyms | Marianoside A, CHEBI:66674, 24-methylene-lanoesta-8(9)-ene-25,28-diol 3-O-beta-D-glucopyranoside, (3beta)-25,28-dihydroxy-24-methylidenelanost-8-en-3-yl beta-D-glucopyranoside, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,4R,5R,10S,13R,14R,17R)-4-(hydroxymethyl)-17-[(2R)-6-hydroxy-6-methyl-5-methylideneheptan-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(((3S,4R,5R,10S,13R,14R,17R)-4-(hydroxymethyl)-17-((2R)-6-hydroxy-6-methyl-5-methylideneheptan-2-yl)-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-3-yl)oxy)oxane-3,4,5-triol, Q27135294, 24-Methylene-lanoesta-8(9)-ene-25,28-diol 3-O-b-D-glucopyranoside, 24-Methylene-lanoesta-8(9)-ene-25,28-diol 3-O-I2-D-glucopyranoside, 886437-20-3 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,4R,5R,10S,13R,14R,17R)-4-(hydroxymethyl)-17-[(2R)-6-hydroxy-6-methyl-5-methylideneheptan-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Is Pains | False |
| Molecular Formula | C37H62O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BQSKVEDRDUPKAI-ADEYTEBPSA-N |
| Fcsp3 | 0.8918918918918919 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Marianoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.444 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 634.444 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 634.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.464649000000002 |
| Inchi | InChI=1S/C37H62O8/c1-21(9-10-22(2)33(3,4)43)23-13-17-37(8)25-11-12-27-34(5,24(25)14-18-36(23,37)7)16-15-28(35(27,6)20-39)45-32-31(42)30(41)29(40)26(19-38)44-32/h21,23,26-32,38-43H,2,9-20H2,1,3-8H3/t21-,23-,26-,27-,28+,29-,30+,31-,32+,34-,35+,36-,37+/m1/s1 |
| Smiles | C[C@H](CCC(=C)C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Silybum Marianum (Plant) Rel Props:Source_db:cmaup_ingredients