Scandinone
PubChem CID: 634141
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| Compound Synonyms | Scandinone, Nallanin, 3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one, 4H,8H-Benzo[1,2-b:3,4-b']dipyran-4-one, 3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methyl-2-buten-1-yl)-, 4H,8H-Benzo[1,2-b:3,4-b']dipyran-4-one, 3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methyl-2-butenyl)-, 3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano(2,3-h)chromen-4-one, 4H,8H-Benzo(1,2-b:3,4-b')dipyran-4-one, 3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methyl-2-buten-1-yl)-, 4H,8H-Benzo(1,2-b:3,4-b')dipyran-4-one, 3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methyl-2-butenyl)-, CHEMBL2227760, CHEBI:169372, LMPK12050337, 3-(4-Hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methyl-2-butenyl)-4H,8H-pyrano[2,3-f]chromen-4-one # |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2C3CCCCC3CCC12 |
| Np Classifier Class | Isoflavanones, Isoflavones |
| Deep Smiles | COccCC=CC)C))))cOCC)C)C=Cc6cc%10c=O)cco6))cccccc6))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2C3CCCOC3CCC12 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 767.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H26O5 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2c3c(ccc12)OCC=C3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OUZCFMSJGDEXRT-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2692307692307692 |
| Logs | -2.357 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.428 |
| Synonyms | nallanin, scandinone |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Scandinone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 418.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 418.5 |
| 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 | -5.614367283870968 |
| Inchi | InChI=1S/C26H26O5/c1-15(2)6-11-18-23-19(12-13-26(3,4)31-23)25-21(24(18)29-5)22(28)20(14-30-25)16-7-9-17(27)10-8-16/h6-10,12-14,27H,11H2,1-5H3 |
| Smiles | CC(=CCC1=C2C(=C3C(=C1OC)C(=O)C(=CO3)C4=CC=C(C=C4)O)C=CC(O2)(C)C)C |
| Nring | 4.0 |
| 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 Derris Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all