Cumingianoside A
PubChem CID: 10439987
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| Compound Synonyms | Cumingianoside A, CHEBI:65689, (3alpha,7alpha,17alpha,20S,23R,24S)-7-[(6-O-acetyl-beta-D-glucopyranosyl)oxy]-23,24,25-trihydroxy-13,30-cyclodammaran-3-yl acetate, [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate, 3-O-acetyl-3alpha,7alpha,23,24,25-pentahydroxy14,18-cycloapoeuphanyl 7-O-beta-D-(6'-O-acetyl)glucopyranoside, ((2R,3S,4S,5R,6R)-6-(((1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-((2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl)-3-pentacyclo(12.3.1.01,14.02,11.05,10)octadecanyl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl acetate, (3alpha,7alpha,17alpha,20S,23R,24S)-7-((6-O-acetyl-beta-D-glucopyranosyl)oxy)-23,24,25-trihydroxy-13,30-cyclodammaran-3-yl acetate, CHEMBL451574, Q27134173, 3-O-Acetyl-3a,7a,23,24,25-pentahydroxy14,18-cycloapoeuphanyl 7-O-b-D-(6'-O-acetyl)glucopyranoside, 3-O-Acetyl-3I+-,7I+-,23,24,25-pentahydroxy14,18-cycloapoeuphanyl 7-O-I2-D-(6'-O-acetyl)glucopyranoside |
|---|---|
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Uniprot Id | n.a., P02545, P42858, Q16637, P25779, P51450, Q9F4F7, P00811, Q6W5P4, P17861, P35639, Q96QE3, O75496, Q9NR56, P27695 |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Target Id | NPT483, NPT1197, NPT93, NPT1416, NPT2892 |
| Xlogp | 4.0 |
| Molecular Formula | C40H66O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWBFDADHSVYUPS-VAEWVCEVSA-N |
| Fcsp3 | 0.95 |
| Logs | -3.654 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.069 |
| Compound Name | Cumingianoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 738.455 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 738.455 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 738.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.143227200000003 |
| Inchi | InChI=1S/C40H66O12/c1-20(16-24(43)33(47)36(6,7)48)23-10-15-40-19-39(23,40)14-11-26-37(8)13-12-28(50-22(3)42)35(4,5)27(37)17-29(38(26,40)9)52-34-32(46)31(45)30(44)25(51-34)18-49-21(2)41/h20,23-34,43-48H,10-19H2,1-9H3/t20-,23-,24+,25+,26+,27-,28+,29+,30+,31-,32+,33-,34-,37+,38-,39+,40+/m0/s1 |
| Smiles | C[C@@H](C[C@H]([C@@H](C(C)(C)O)O)O)[C@@H]1CC[C@@]23[C@@]1(C2)CC[C@H]4[C@]3([C@@H](C[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dysoxylum Cumingianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all