(3S)-5,7-dihydroxy-3-(3-hydroxy-6,6,9-trimethylbenzo[c]chromen-2-yl)-2,3-dihydrochromen-4-one
PubChem CID: 163031622
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 693.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-5,7-dihydroxy-3-(3-hydroxy-6,6,9-trimethylbenzo[c]chromen-2-yl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C25H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FOTMMTHXQRWJIH-QGZVFWFLSA-N |
| Fcsp3 | 0.24 |
| Logs | -5.141 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.609 |
| Compound Name | (3S)-5,7-dihydroxy-3-(3-hydroxy-6,6,9-trimethylbenzo[c]chromen-2-yl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 418.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.746436419354839 |
| Inchi | InChI=1S/C25H22O6/c1-12-4-5-18-14(6-12)16-9-15(19(27)10-21(16)31-25(18,2)3)17-11-30-22-8-13(26)7-20(28)23(22)24(17)29/h4-10,17,26-28H,11H2,1-3H3/t17-/m1/s1 |
| Smiles | CC1=CC2=C(C=C1)C(OC3=CC(=C(C=C32)[C@H]4COC5=CC(=CC(=C5C4=O)O)O)O)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aleurites Cordata (Plant) Rel Props:Source_db:cmaup_ingredients