(7aR,11aS)-3-(3,4-dihydroxyphenyl)-6-hydroxy-8,8,11a-trimethyl-7a,9,10,11-tetrahydro-7H-pyrano[2,3-c]xanthen-1-one
PubChem CID: 132188481
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| Compound Synonyms | CHEMBL2308661, SCHEMBL19665264 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 761.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (7aR,11aS)-3-(3,4-dihydroxyphenyl)-6-hydroxy-8,8,11a-trimethyl-7a,9,10,11-tetrahydro-7H-pyrano[2,3-c]xanthen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C25H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AWGPELCDBUFEAW-BWKNWUBXSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.113 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.564 |
| Compound Name | (7aR,11aS)-3-(3,4-dihydroxyphenyl)-6-hydroxy-8,8,11a-trimethyl-7a,9,10,11-tetrahydro-7H-pyrano[2,3-c]xanthen-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.333092883870968 |
| Inchi | InChI=1S/C25H26O6/c1-24(2)7-4-8-25(3)21(24)10-14-16(27)11-20-22(23(14)31-25)18(29)12-19(30-20)13-5-6-15(26)17(28)9-13/h5-6,9,11-12,21,26-28H,4,7-8,10H2,1-3H3/t21-,25+/m1/s1 |
| Smiles | C[C@]12CCCC([C@H]1CC3=C(O2)C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helminthostachys Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients