8,11-Dihydroxy-3,3-dimethyl-10-[[5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-1-yl]oxy]pyrano[2,3-c]xanthen-7-one
PubChem CID: 5315432
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCC(CC3CCC4CCC5C(C)C6CCCCC6CC5C43)CC2CC2C3CCCCC3CCC12 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | Occcccc6O))occc6=O))cO)ccc6COcccO)ccc6O))occc6=O))cccc6C=CCO6)C)C)))))))))))))))))CO5)CO)C)C |
| Heavy Atom Count | 49.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCC(OC3COC4CCC5C(O)C6CCCCC6OC5C43)CC2OC2C3CCCOC3CCC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8,11-dihydroxy-3,3-dimethyl-10-[[5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-1-yl]oxy]pyrano[2,3-c]xanthen-7-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H28O13 |
| Scaffold Graph Node Bond Level | O=c1c2ccc(OC3COc4ccc5c(=O)c6ccccc6oc5c43)cc2oc2c3c(ccc12)OCC=C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGDORDIKYIGLIO-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.981 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.541 |
| Synonyms | bijaponicaxanthone |
| Esol Class | Poorly soluble |
| Functional Groups | CO, c=O, cC=CC, cO, cOC, coc |
| Compound Name | 8,11-Dihydroxy-3,3-dimethyl-10-[[5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-1-yl]oxy]pyrano[2,3-c]xanthen-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 668.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -8.361920542857145 |
| Inchi | InChI=1S/C36H28O13/c1-35(2)10-9-13-19(49-35)8-6-14-25(40)23-18(39)12-21(28(43)32(23)47-29(13)14)45-33-24-20(46-34(33)36(3,4)44)11-17(38)22-26(41)15-5-7-16(37)27(42)30(15)48-31(22)24/h5-12,33-34,37-39,42-44H,1-4H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2OC4=C(C3=O)C(=CC(=C4O)OC5C(OC6=C5C7=C(C(=C6)O)C(=O)C8=C(O7)C(=C(C=C8)O)O)C(C)(C)O)O)C |
| Nring | 8.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all