[(2S,4aS,6aS,7S,9S,10R,10aR,10bS)-2-(furan-3-yl)-4a,9,10-trihydroxy-10b-methyl-4-oxo-1,2,5,6,6a,7,8,9,10,10a-decahydrobenzo[f]isochromen-7-yl] (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
PubChem CID: 137639591
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| Compound Synonyms | CHEMBL4072073 |
|---|---|
| Topological Polar Surface Area | 235.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(2S,4aS,6aS,7S,9S,10R,10aR,10bS)-2-(furan-3-yl)-4a,9,10-trihydroxy-10b-methyl-4-oxo-1,2,5,6,6a,7,8,9,10,10a-decahydrobenzo[f]isochromen-7-yl] (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C34H42O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPACJUIOXALHPS-YVQBTNBBSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -3.75 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.217 |
| Compound Name | [(2S,4aS,6aS,7S,9S,10R,10aR,10bS)-2-(furan-3-yl)-4a,9,10-trihydroxy-10b-methyl-4-oxo-1,2,5,6,6a,7,8,9,10,10a-decahydrobenzo[f]isochromen-7-yl] (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 690.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 690.252 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 690.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9779314489795947 |
| Inchi | InChI=1S/C34H42O15/c1-33-13-23(17-8-10-45-15-17)49-32(42)34(33,43)9-7-18-21(12-19(36)27(38)26(18)33)46-25(37)6-4-16-3-5-20(22(11-16)44-2)47-31-30(41)29(40)28(39)24(14-35)48-31/h3-6,8,10-11,15,18-19,21,23-24,26-31,35-36,38-41,43H,7,9,12-14H2,1-2H3/b6-4+/t18-,19+,21+,23+,24-,26+,27+,28-,29+,30-,31-,33+,34-/m1/s1 |
| Smiles | C[C@@]12C[C@H](OC(=O)[C@@]1(CC[C@H]3[C@H]2[C@H]([C@H](C[C@@H]3OC(=O)/C=C/C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O)O)O)C6=COC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tinospora Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients