7H-1,4-Dioxino[2,3-c]xanthen-7-one, 2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-, trans-(+/-)-
PubChem CID: 23242592
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| Compound Synonyms | SCHEMBL7762580, CHEMBL3813904, LRBDQYXCSFVISO-FPOVZHCZSA-N, 3-(4-Hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-7H-[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-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-, trans-(.+/-.)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| 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]6cccccc6)OC)))O)))))))cOC))ccc6occcccc6c%10=O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Benzodioxanes |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2C1CCC1OC(C3CCCCC3)COC12 |
| Classyfire Subclass | Phenylbenzodioxanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 672.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H20O8 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2c3c(ccc12)OC(c1ccccc1)CO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LRBDQYXCSFVISO-FPOVZHCZSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2083333333333333 |
| Logs | -5.372 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.779 |
| Synonyms | kielcorin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cO, cOC, coc |
| Compound Name | 7H-1,4-Dioxino[2,3-c]xanthen-7-one, 2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-, trans-(+/-)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 436.4 |
| 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 |
| Esol | -5.0878792000000015 |
| Inchi | InChI=1S/C24H20O8/c1-28-17-9-12(7-8-15(17)26)21-19(11-25)31-24-22-14(10-18(29-2)23(24)32-21)20(27)13-5-3-4-6-16(13)30-22/h3-10,19,21,25-26H,11H2,1-2H3/t19-,21-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@H]2[C@@H](OC3=C4C(=CC(=C3O2)OC)C(=O)C5=CC=CC=C5O4)CO)O |
| Nring | 5.0 |
| 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 Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Reference:ISBN:9780896038776