Cadensin D
PubChem CID: 190366
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| Compound Synonyms | Cadensin D, 102349-35-9, (2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one, 7H-1,4-Dioxino[2,3-c]xanthen-7-one, 2,3-dihydro-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-, (2R,3R)-rel-, Hypericorin, DTXSID50907398, AKOS040761442, CS-0149531, F92755, 3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-7H-[1,4]dioxino[2,3-c]xanthen-7-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C3CCC(C4CCCCC4)CC3CCC12 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | OC[C@H]OccO[C@@H]6cccOC))ccc6)OC)))O)))))))cOC))ccc6occcccc6c%10=O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Benzodioxanes |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2C1CCC1OC(C3CCCCC3)COC12 |
| Classyfire Subclass | Phenylbenzodioxanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 704.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H22O9 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2c3c(ccc12)OC(c1ccccc1)CO3 |
| Inchi Key | MIKIHCHUGBZLHD-DENIHFKCSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | hypericorin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cO, cOC, coc |
| Compound Name | Cadensin D |
| Exact Mass | 466.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 466.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H22O9/c1-29-16-8-12(9-17(30-2)21(16)28)22-19(11-26)33-25-23-14(10-18(31-3)24(25)34-22)20(27)13-6-4-5-7-15(13)32-23/h4-10,19,22,26,28H,11H2,1-3H3/t19-,22-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H](OC3=C4C(=CC(=C3O2)OC)C(=O)C5=CC=CC=C5O4)CO |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Mysorense (Plant) Rel Props:Reference:ISBN:9788185042138