(-)-(2S)-5,2'-dihydroxy-6'',6''-dimethylchromeno-(7,8:2'',3'')-3'-prenylflavanone
PubChem CID: 51040900
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| Compound Synonyms | CHEBI:68375, (-)-(2S)-5,2'-dihydroxy-6'',6''-dimethylchromeno-(7,8:2'',3'')-3'-prenylflavanone, CHEMBL1689203, DTXSID801104033, Q27136872, (2S)-2,3-Dihydro-5-hydroxy-2-[2-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-ba(2)]dipyran-4-one, (2S)-5-hydroxy-2-[2-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-8,8-dimethyl-2,3-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one, 1263906-32-6 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 706.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | O42713 |
| Iupac Name | (2S)-5-hydroxy-2-[2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C25H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VPMGXHDHUFGBBL-FQEVSTJZSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.113 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.588 |
| Compound Name | (-)-(2S)-5,2'-dihydroxy-6'',6''-dimethylchromeno-(7,8:2'',3'')-3'-prenylflavanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.9861636 |
| Inchi | InChI=1S/C25H26O5/c1-14(2)8-9-15-6-5-7-16(23(15)28)20-12-18(26)22-19(27)13-21-17(24(22)29-20)10-11-25(3,4)30-21/h5-8,10-11,13,20,27-28H,9,12H2,1-4H3/t20-/m0/s1 |
| Smiles | CC(=CCC1=C(C(=CC=C1)[C@@H]2CC(=O)C3=C(O2)C4=C(C=C3O)OC(C=C4)(C)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Blighia Sapida (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Misopates Orontium (Plant) Rel Props:Source_db:npass_chem_all