(2R,4S,4aS,9aR)-7-[(E)-2-[3,5-dihydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,4,5-triol
PubChem CID: 145949192
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| Compound Synonyms | CHEMBL4171347 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 791.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,4S,4aS,9aR)-7-[(E)-2-[3,5-dihydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C29H36O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZNONRWMENUEMDO-ZWAQFZTDSA-N |
| Fcsp3 | 0.4482758620689655 |
| Logs | -2.966 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.592 |
| Compound Name | (2R,4S,4aS,9aR)-7-[(E)-2-[3,5-dihydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 480.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.368940485714287 |
| Inchi | InChI=1S/C29H36O6/c1-16(2)6-9-20-21(30)11-18(12-22(20)31)8-7-17-10-19-14-24-28(3,4)25(33)15-26(34)29(24,5)35-27(19)23(32)13-17/h6-8,10-13,24-26,30-34H,9,14-15H2,1-5H3/b8-7+/t24-,25-,26+,29+/m1/s1 |
| Smiles | CC(=CCC1=C(C=C(C=C1O)/C=C/C2=CC3=C(C(=C2)O)O[C@@]4([C@H](C[C@H](C([C@H]4C3)(C)C)O)O)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Macaranga Tanarius (Plant) Rel Props:Source_db:cmaup_ingredients