(6R,6aS,10aS)-6a-[(E)-2-[2-hydroxy-5-[(E)-3-hydroxyprop-1-enyl]phenyl]ethenyl]-9-(hydroxymethyl)-2-[(E)-3-hydroxyprop-1-enyl]-6,7,8,10a-tetrahydrobenzo[c]chromen-6-ol
PubChem CID: 145958185
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| Compound Synonyms | CHEMBL4161386 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 788.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6R,6aS,10aS)-6a-[(E)-2-[2-hydroxy-5-[(E)-3-hydroxyprop-1-enyl]phenyl]ethenyl]-9-(hydroxymethyl)-2-[(E)-3-hydroxyprop-1-enyl]-6,7,8,10a-tetrahydrobenzo[c]chromen-6-ol |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C28H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HSTPZCNOYKDQJO-OPEXBBGOSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.135 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.378 |
| Compound Name | (6R,6aS,10aS)-6a-[(E)-2-[2-hydroxy-5-[(E)-3-hydroxyprop-1-enyl]phenyl]ethenyl]-9-(hydroxymethyl)-2-[(E)-3-hydroxyprop-1-enyl]-6,7,8,10a-tetrahydrobenzo[c]chromen-6-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 462.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.1701368705882365 |
| Inchi | InChI=1S/C28H30O6/c29-13-1-3-19-5-7-25(32)22(15-19)10-12-28-11-9-21(18-31)17-24(28)23-16-20(4-2-14-30)6-8-26(23)34-27(28)33/h1-8,10,12,15-17,24,27,29-33H,9,11,13-14,18H2/b3-1+,4-2+,12-10+/t24-,27+,28-/m0/s1 |
| Smiles | C1C[C@@]2([C@@H](C=C1CO)C3=C(C=CC(=C3)/C=C/CO)O[C@H]2O)/C=C/C4=C(C=CC(=C4)/C=C/CO)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Exotica (Plant) Rel Props:Source_db:cmaup_ingredients