Sansevierin A
PubChem CID: 11297159
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| Compound Synonyms | SANSEVIERIN A, (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,20S)-20-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol, (2S,3R,4R,5R,6S)-2-((2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-((1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,20S)-20-hydroxy-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-oxane)-16-yl)oxyoxan-3-yl)oxy-6-methyloxane-3,4,5-triol, CHEMBL505827, 856893-14-6 |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,20S)-20-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C39H62O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | URNUXDFCHWVPIM-SKCSWGLRSA-N |
| Fcsp3 | 0.9487179487179488 |
| Logs | -3.66 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.442 |
| Compound Name | Sansevierin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 738.419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 738.419 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 738.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.2693544000000045 |
| Inchi | InChI=1S/C39H62O13/c1-17-6-11-39(47-16-17)18(2)28-25(52-39)14-23-27-22(8-10-38(23,28)5)37(4)9-7-21(12-20(37)13-24(27)41)49-36-34(32(45)30(43)26(15-40)50-36)51-35-33(46)31(44)29(42)19(3)48-35/h13,17-19,21-36,40-46H,6-12,14-16H2,1-5H3/t17-,18+,19+,21+,22+,23+,24-,25+,26-,27-,28+,29+,30-,31-,32+,33-,34-,35+,36-,37+,38+,39-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4[C@@H](C=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)O)C)C)OC1 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sansevieria Ehrenbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all