Alopecurone B
PubChem CID: 10394489
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| Compound Synonyms | Alopecurone B, (2R,3S,7S)-7-(2,4-Dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-9-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one, (2R,3S,7S)-7-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-9-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3,6,7-tetrahydrofuro(3,2-g)chromen-5-one, CHEMBL3600405, 162679-30-3 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,3S,7S)-7-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-9-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.1 |
| Molecular Formula | C39H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UVQKYQGWGMUDAI-PFVCLYDRSA-N |
| Fcsp3 | 0.2564102564102564 |
| Logs | -3.115 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.084 |
| Compound Name | Alopecurone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 650.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.7942888 |
| Inchi | InChI=1S/C39H38O9/c1-19(2)5-6-22(20(3)4)15-29-38-34(31(45)18-32(47-38)28-12-11-25(41)17-30(28)44)36(46)35-33(23-13-26(42)16-27(43)14-23)37(48-39(29)35)21-7-9-24(40)10-8-21/h5,7-14,16-17,22,32-33,37,40-44,46H,3,6,15,18H2,1-2,4H3/t22?,32-,33-,37-/m0/s1 |
| Smiles | CC(=CCC(CC1=C2C(=C(C3=C1O[C@@H](CC3=O)C4=C(C=C(C=C4)O)O)O)[C@@H]([C@@H](O2)C5=CC=C(C=C5)O)C6=CC(=CC(=C6)O)O)C(=C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Alopecuroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all