Ichthynone
PubChem CID: 3428129
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| Compound Synonyms | Ichthynone, 24340-62-3, 6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-8,8-dimethylpyrano[2,3-h]chromen-4-one, DTXSID50392386, KBio1_001675, 6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-8,8-dimethylpyrano(2,3-h)chromen-4-one, Spectrum_000753, SpecPlus_000635, Spectrum2_000758, Spectrum3_000142, Spectrum4_001421, Spectrum5_000242, BSPBio_001844, KBioGR_001862, KBioSS_001233, DivK1c_006731, SPBio_000776, SCHEMBL9924621, CHEMBL3039125, ACon1_001745, CHEBI:92492, KBio2_001233, KBio2_003801, KBio2_006369, KBio3_001044, DTXCID00343247, CCG-39041, LMPK12050122, SDCCGMLS-0066457.P001, NCGC00178961-01, NCGC00178961-02, FI137832, BRD-K28167849-001-02-1, Q27164224, 6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-8,8-dimethyl-4-pyrano[2,3-h][1]benzopyranone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(C2CCC3CCCC3C2)CCC2C3CCCCC3CCC12 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COcccc=O)ccoc6cc%10OCC)C)C=C6)))))))))cccOCOc5cc9OC |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCC3OCOC3C2)COC2C3CCCOC3CCC12 |
| Classyfire Subclass | Pyranoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 744.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9Y6L6, Q9NPD5 |
| Iupac Name | 6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-8,8-dimethylpyrano[2,3-h]chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H20O7 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccc3c(c2)OCO3)coc2c3c(ccc12)OCC=C3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NPYOKEDYJXYSTA-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2608695652173913 |
| Logs | -5.671 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.629 |
| Synonyms | ichthynone |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c=O, cC=CC, cOC, coc |
| Compound Name | Ichthynone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 408.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 408.4 |
| 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 | -4.502883866666667 |
| Inchi | InChI=1S/C23H20O7/c1-23(2)6-5-12-21-14(8-19(26-4)22(12)30-23)20(24)15(10-27-21)13-7-17-18(29-11-28-17)9-16(13)25-3/h5-10H,11H2,1-4H3 |
| Smiles | CC1(C=CC2=C3C(=CC(=C2O1)OC)C(=O)C(=CO3)C4=CC5=C(C=C4OC)OCO5)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Agaricus Campestris (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artabotrys Hexapetalus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hydrangea Arborescens (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Jatropha Multifida (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Piscidia Piscipula (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042053 - 7. Outgoing r'ship
FOUND_INto/from Sarcococca Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all