(8S)-5-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
PubChem CID: 145978901
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| Compound Synonyms | CHEMBL4278258, BDBM50468224 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (8S)-5-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one |
| Prediction Hob | 1.0 |
| Target Id | NPT31 |
| Xlogp | 5.6 |
| Molecular Formula | C26H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NUFMTZZTLFDKAV-DQUNLGLBSA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -4.21 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.014 |
| Compound Name | (8S)-5-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.015524800000001 |
| Inchi | InChI=1S/C26H28O6/c1-15(2)6-5-10-26(3)11-9-17-21(32-26)14-23-24(25(17)29)19(28)13-20(31-23)16-7-8-18(27)22(12-16)30-4/h6-9,11-12,14,20,27,29H,5,10,13H2,1-4H3/t20-,26?/m0/s1 |
| Smiles | CC(=CCCC1(C=CC2=C(C3=C(C=C2O1)O[C@@H](CC3=O)C4=CC(=C(C=C4)O)OC)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paulownia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients