Khonklonginol H
PubChem CID: 44179862
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| Compound Synonyms | KHONKLONGINOL H, (8S)-5-hydroxy-8-(2-hydroxy-4-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano(3,2-g)chromen-6-one, (8S)-5-hydroxy-8-(2-hydroxy-4-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one, CHEMBL557097, BDBM50495306, 1159909-79-1 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 753.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | O42713 |
| Iupac Name | (8S)-5-hydroxy-8-(2-hydroxy-4-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C26H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DODLFMXUTHHGIM-NRFANRHFSA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -2.595 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.304 |
| Compound Name | Khonklonginol H |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.0689248000000005 |
| Inchi | InChI=1S/C26H28O6/c1-14(2)6-8-18-24-17(10-11-26(3,4)32-24)23(29)22-20(28)13-21(31-25(18)22)16-9-7-15(30-5)12-19(16)27/h6-7,9-12,21,27,29H,8,13H2,1-5H3/t21-/m0/s1 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1O[C@@H](CC3=O)C4=C(C=C(C=C4)OC)O)O)C=CC(O2)(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eriosema Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Flemingia Philippinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all