3-[(8aS,10aS)-4-hydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-1-yl]-1-(2,4-dihydroxyphenyl)propan-1-one
PubChem CID: 102196525
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| Compound Synonyms | CHEMBL3593939 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 633.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 3-[(8aS,10aS)-4-hydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-1-yl]-1-(2,4-dihydroxyphenyl)propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C25H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VPGBLFFVUJEHRV-DHLKQENFSA-N |
| Fcsp3 | 0.48 |
| Logs | -3.691 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.265 |
| Compound Name | 3-[(8aS,10aS)-4-hydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-1-yl]-1-(2,4-dihydroxyphenyl)propan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.014462000000002 |
| Inchi | InChI=1S/C25H30O5/c1-24(2)11-4-12-25(3)22(24)14-18-15(6-10-20(28)23(18)30-25)5-9-19(27)17-8-7-16(26)13-21(17)29/h6-8,10,13,22,26,28-29H,4-5,9,11-12,14H2,1-3H3/t22-,25-/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC3=C(C=CC(=C3O2)O)CCC(=O)C4=C(C=C(C=C4)O)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hyptis Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients