Scandenin
PubChem CID: 54676535
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| Compound Synonyms | Scandenin, CHEMBL1603825, 5084-00-4, KBio1_001385, 4-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methyl-2-butenyl)-2H,8H-pyrano(2,3f)chromen-2-one, 4-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methyl-2-butenyl)-2H,8H-pyrano[2,3f]chromen-2-one, 4-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano(2,3-h)chromen-2-one, 4-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-2-one, Spectrum_000746, SpecPlus_000345, Spectrum2_001906, Spectrum3_001312, Spectrum4_001469, Spectrum5_000117, BSPBio_003003, KBioGR_002017, KBioSS_001226, SPECTRUM300348, DivK1c_006441, SPBio_001872, SCHEMBL12062082, CHEBI:93435, KBio2_001226, KBio2_003794, KBio2_006362, KBio3_002223, AAKJUGSASOCUFQ-UHFFFAOYSA-N, DTXSID901340105, BDBM50442909, CCG-38477, LMPK12160022, SDCCGMLS-0066849.P001, NCGC00095595-01, NCGC00095595-02, NCGC00178349-01, 2H,8H-Benzo[1,2-b:3,4-b']dipyran-2-one, 4-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methyl-2-butenyl)-, 2H,8H-Benzo[1,2-b:3,4-b']dipyran-2-one, 4-hydroxy-3-(p-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methyl-2-butenyl)-, AC-776/21184008, BRD-K81847782-001-02-1, Q27165133, 4-Hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methyl-2-buten-1-yl)-2H,8H-benzo[1,2-b:3,4-ba(2)]dipyran-2-one, 4-Hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methyl-2-butenyl)-2H,8H-pyrano[2,3-f]chromen-2-one #, 4-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2-pyrano[2,3-h][1]benzopyranone |
|---|---|
| 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 | CC1CC2C(CCC3CCCCC32)CC1C1CCCCC1 |
| Np Classifier Class | Pyranocoumarins |
| Deep Smiles | COccCC=CC)C))))cOCC)C)C=Cc6cc%10cO)cc=O)o6))cccccc6))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1OC2C(CCC3OCCCC32)CC1C1CCCCC1 |
| Classyfire Subclass | Pyranoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 812.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q99714, B2RXH2, Q9NUW8, P00352, P08684, Q92830, P11473, Q9UBT6, O94782, Q9NPD5, Q9Y6L6 |
| Iupac Name | 4-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT149, NPT48, NPT50, NPT94, NPT109, NPT72, NPT73 |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H26O6 |
| Scaffold Graph Node Bond Level | O=c1oc2c3c(ccc2cc1-c1ccccc1)OCC=C3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AAKJUGSASOCUFQ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2692307692307692 |
| Logs | -2.632 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.131 |
| Synonyms | scandenin |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Scandenin |
| Prediction Hob Swissadme | 1.0 |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.739425600000001 |
| Inchi | InChI=1S/C26H26O6/c1-14(2)6-11-17-22-18(12-13-26(3,4)32-22)24-20(23(17)30-5)21(28)19(25(29)31-24)15-7-9-16(27)10-8-15/h6-10,12-13,27-28H,11H2,1-5H3 |
| Smiles | CC(=CCC1=C2C(=C3C(=C1OC)C(=C(C(=O)O3)C4=CC=C(C=C4)O)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 | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Derris Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all