Mundulone
PubChem CID: 4587968
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| Compound Synonyms | Mundulone, 481-94-7, 3-hydroxy-7-(5-methoxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one, 2H,6H-Benzo(1,2-b:5,4-b')dipyran-6-one, 3,4-dihydro-3-hydroxy-7-(5-methoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-2,2-dimethyl-, (-)-, KBio1_001296, 3-hydroxy-7-(5-methoxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-3,4-dihydropyrano(3,2-g)chromen-6-one, SpecPlus_000256, Spectrum2_000289, Spectrum3_001264, Spectrum4_002000, BSPBio_002828, KBioGR_002567, SPECTRUM200011, DivK1c_006352, SPBio_000198, CHEMBL465339, SCHEMBL3728738, KBio3_002328, CHEBI:185207, DTXSID401346122, CCG-39847, LMPK12050079, SDCCGMLS-0066391.P001, NCGC00095461-01, NCGC00095461-02, NCGC00178449-01, SR-05000002670, SR-05000002670-1, BRD-A93572202-001-02-5, BRD-A93572202-001-03-3, 3-Hydroxy-7-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)-2,2-dimethyl-3,4-dihydro-2H,6H-pyrano[3,2-g]chromen-6-one, 3-hydroxy-7-(5-methoxy-2,2-dimethyl-chromen-6-yl)-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(C2CCC3CCCCC3C2)CCC2CC3CCCCC3CC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COccC=CCOc6ccc%10ccoccc6=O))cccc6)OCCC6)O))C)C))))))))))))))))C)C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCC3OCCCC3C2)COC2CC3OCCCC3CC21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 813.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q16637, P25779, P00352, P02791, P28482, O75604, P15428, P04637, P51450, P08684, P04062, O15296, O94782, P11021, Q9Y6L6, Q9NPD5 |
| Iupac Name | 3-hydroxy-7-(5-methoxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H26O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccc3c(c2)C=CCO3)coc2cc3c(cc12)CCCO3 |
| Inchi Key | KJTDZAHLWHEULN-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | mundulone |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cC=CC, cOC, coc |
| Compound Name | Mundulone |
| Exact Mass | 434.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 434.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H26O6/c1-25(2)9-8-16-19(31-25)7-6-15(24(16)29-5)18-13-30-21-12-20-14(10-17(21)23(18)28)11-22(27)26(3,4)32-20/h6-10,12-13,22,27H,11H2,1-5H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC(=C2OC)C3=COC4=C(C3=O)C=C5CC(C(OC5=C4)(C)C)O)C |
| 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 Mundulea Sericea (Plant) Rel Props:Reference:ISBN:9770972795006