Shuterone B
PubChem CID: 184491
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| Compound Synonyms | Shuterone B, 105454-03-3, (2R,6R,7S)-7-(2,4-dihydroxyphenyl)-4,6-dihydroxy-2-prop-1-en-2-yl-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one, (2R)-7alpha-(2,4-Dihydroxyphenyl)-2,3,6,7-tetrahydro-4,6alpha-dihydroxy-2beta-(1-methylethenyl)-5H-furo[3,2-g][ |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CC3CCCC3CC12 |
| Np Classifier Class | Dihydroflavonols |
| Deep Smiles | CC=C)[C@H]CccO5)cccc6O))C=O)[C@@H][C@@H]O6)cccccc6O)))O))))))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC3OCCC3CC12 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,6R,7S)-7-(2,4-dihydroxyphenyl)-4,6-dihydroxy-2-prop-1-en-2-yl-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O7 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2cc3c(cc21)CCO3 |
| Inchi Key | YCKRFEBXJFABIS-CWVNLOTRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | shuterone b |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CO, cC(C)=O, cO, cOC |
| Compound Name | Shuterone B |
| Exact Mass | 370.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 370.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H18O7/c1-8(2)13-6-11-14(26-13)7-15-16(17(11)23)18(24)19(25)20(27-15)10-4-3-9(21)5-12(10)22/h3-5,7,13,19-23,25H,1,6H2,2H3/t13-,19+,20+/m1/s1 |
| Smiles | CC(=C)[C@H]1CC2=C(C3=C(C=C2O1)O[C@H]([C@H](C3=O)O)C4=C(C=C(C=C4)O)O)O |
| 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 Shuteria Involucrata (Plant) Rel Props:Reference:ISBN:9788185042138