Rheediaxanthone A
PubChem CID: 102060338
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| Compound Synonyms | Rheediaxanthone A, 77181-97-6, 11,22-dihydroxy-7,7,19,19-tetramethyl-2,8,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,17,21-octaen-13-one, 6,13-Dihydroxy-3,3,11,11-tetramethyl-3H,7H,11H-dipyrano[3,2-b, 11,22-dihydroxy-7,7,19,19-tetramethyl-2,8,20-trioxapentacyclo(12.8.0.03,12.04,9.016,21)docosa-1(14),3(12),4(9),5,10,15,17,21-octaen-13-one, SCHEMBL22922166, 6,13-Dihydroxy-3,3,11,11-tetramethyl-3H,7H,11H-dipyrano[3,2-b:3',2'-h]xanthen-7-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CC3CCCCC3CC2CC2C3CCCCC3CCC12 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | OcccOCC)C)C=Cc6cc%10c=O)cco6)cO)ccc6)C=CCO6)C)C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CC3CCCOC3CC2OC2C3CCCOC3CCC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11,22-dihydroxy-7,7,19,19-tetramethyl-2,8,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,17,21-octaen-13-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H20O6 |
| Scaffold Graph Node Bond Level | O=c1c2cc3c(cc2oc2c4c(ccc12)OCC=C4)OCC=C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GSAPUFLPLOSGII-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2608695652173913 |
| Rotatable Bond Count | 0.0 |
| Synonyms | rheediaxanthone-a |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC=CC, cO, cOC, coc |
| Compound Name | Rheediaxanthone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.899864779310346 |
| Inchi | InChI=1S/C23H20O6/c1-22(2)8-6-12-15(28-22)10-14(24)16-17(25)13-9-11-5-7-23(3,4)29-19(11)18(26)21(13)27-20(12)16/h5-10,24,26H,1-4H3 |
| Smiles | CC1(C=CC2=CC3=C(C(=C2O1)O)OC4=C(C3=O)C(=CC5=C4C=CC(O5)(C)C)O)C |
| 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 Cistanche Salsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Garcinia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Garcinia Nigrolineata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Garcinia Oblongifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Neomeris Annulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Piper Wightii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Trifolium Resupinatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Zanthoxylum Decaryi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all