Spongioside A
PubChem CID: 52931347
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| Compound Synonyms | Spongioside A, (22S)-16beta-[(beta-D-glucopyranosyl)oxy]-22-hydroxycholest-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2)-O-[alpha-L-rhamnopyranosyl-(1-4)]-beta-D-glucopyranoside, 3-O-(Rhaa1-4(Rhaa1-2)Glcb)-16-O-(Glcb)-cholest-5-en-3beta,16beta,22S-triol, (22S)-16beta-((beta-D-glucopyranosyl)oxy)-22-hydroxycholest-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2)-O-(alpha-L-rhamnopyranosyl-(1-4))-beta-D-glucopyranoside, LMST01010343, 552298-01-8 |
|---|---|
| Topological Polar Surface Area | 337.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 72.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1810.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (2S,3R,5R)-2-[(3S,4S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Is Pains | False |
| Molecular Formula | C51H86O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CMVKGKGHOKTWFO-AGMTUBSVSA-N |
| Fcsp3 | 0.9607843137254902 |
| Rotatable Bond Count | 15.0 |
| Compound Name | Spongioside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1034.57 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1034.57 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1035.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.104613600000007 |
| Inchi | InChI=1S/C51H86O21/c1-20(2)8-11-29(54)21(3)33-30(68-48-42(63)39(60)36(57)31(18-52)69-48)17-28-26-10-9-24-16-25(12-14-50(24,6)27(26)13-15-51(28,33)7)67-49-45(72-47-41(62)38(59)35(56)23(5)66-47)43(64)44(32(19-53)70-49)71-46-40(61)37(58)34(55)22(4)65-46/h9,20-23,25-49,52-64H,8,10-19H2,1-7H3/t21-,22?,23?,25+,26-,27+,28+,29+,30+,31?,32?,33+,34+,35+,36-,37?,38?,39+,40-,41+,42?,43+,44-,45?,46+,47+,48-,49-,50+,51+/m1/s1 |
| Smiles | CC1[C@@H](C([C@H]([C@@H](O1)O[C@H]2[C@@H](C([C@@H](OC2CO)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)C[C@@H]([C@@H]6[C@H](C)[C@H](CCC(C)C)O)O[C@H]7C([C@H]([C@@H](C(O7)CO)O)O)O)C)C)O[C@H]8[C@H](C([C@H](C(O8)C)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Spongiosa (Plant) Rel Props:Source_db:cmaup_ingredients