Sagittine B
PubChem CID: 11647447
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| Compound Synonyms | SAGITTINE B, (2R,3R,4R,5S)-2-(((1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl)methoxy)-5-(hydroxymethyl)oxolane-3,4-diol, (2R,3R,4R,5S)-2-[[(1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol, (2r,3r,4r,5s)-2-{[(1s,4ar,4bs,7s,8as)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2h-phenanthren-1-yl]methoxy}-5-(hydroxymethyl)oxolane-3,4-diol, CHEMBL482046, 878157-94-9 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 691.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3R,4R,5S)-2-[[(1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C25H40O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VNFVCQOGUQDMEA-RGIBMUORSA-N |
| Fcsp3 | 0.84 |
| Logs | -4.389 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.578 |
| Compound Name | Sagittine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 420.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.034558000000001 |
| Inchi | InChI=1S/C25H40O5/c1-5-23(2)11-12-25(4)16(13-23)8-9-17-18(25)7-6-10-24(17,3)15-29-22-21(28)20(27)19(14-26)30-22/h5,9,16,18-22,26-28H,1,6-8,10-15H2,2-4H3/t16-,18-,19-,20-,21+,22+,23-,24+,25-/m0/s1 |
| Smiles | C[C@@]1(CC[C@@]2([C@H]3CCC[C@](C3=CC[C@H]2C1)(C)CO[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)C)C=C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sagittaria Sagittifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all