Flemichin D
PubChem CID: 124344
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| Compound Synonyms | Flemichin D, 57096-07-8, (8S)-8-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one, 2H,6H-Benzo(1,2-b:5,4-b')dipyran-6-one, 8-(2,4-dihydroxyphenyl)-7,8-dihydro-5-hydroxy-2,2-dimethyl-10-(3-methyl-2-butenyl)-, (S)-, (8S)-8-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano(3,2-g)chromen-6-one, 8-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano(3,2-g)chromen-6-one, 8-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one, (8S)-8-(2,4-Dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-en-1-yl)-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-6-one, CHEMBL550565, DTXSID50972561, BDBM50495309, AKOS040763375, 8-(2,4-Dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-en-1-yl)-7,8-dihydro-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CC3CCCCC3CC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | CC=CCccO[C@@H]CC=O)c6ccc%10OCC)C)C=C6))))))O)))))cccccc6O)))O)))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC3OCCCC3CC12 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | O42713 |
| Iupac Name | (8S)-8-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H26O6 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2cc3c(cc21)C=CCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DFVFCZXJTRKRPI-FQEVSTJZSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.32 |
| Logs | -2.611 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.989 |
| Synonyms | flemichin d |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cC(C)=O, cC=CC, cO, cOC |
| Compound Name | Flemichin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.849009012903226 |
| Inchi | InChI=1S/C25H26O6/c1-13(2)5-7-17-23-16(9-10-25(3,4)31-23)22(29)21-19(28)12-20(30-24(17)21)15-8-6-14(26)11-18(15)27/h5-6,8-11,20,26-27,29H,7,12H2,1-4H3/t20-/m0/s1 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1O[C@@H](CC3=O)C4=C(C=C(C=C4)O)O)O)C=CC(O2)(C)C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 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 Macrophylla (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Flemingia Philippinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all