Artocommunol CB
PubChem CID: 639645
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| Compound Synonyms | Artocommunol CB, 5,2',4'-Trihydroxy-3-geranyl-7,8-(2,2-dimethyl-6H-pyrano)-6-prenylflavone, 2-(2,4-Dihydroxy-phenyl)-3-(3,7-dimethyl-octa-2,6-dienyl)-5-hydroxy-8,8-dimethyl-6-(3-methyl-but-2-enyl)-8H-pyrano[2,3-f]chromen-4-one, 2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[2,3-f]chromen-4-one, 2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one, 2-(2,4-Dihydroxy-phenyl)-3-(3,7-dimethyl-octa-2,6-dienyl)-5-hydroxy-8,8-dimethyl-6-(3-methyl-but-2-enyl)-8H-pyrano(2,3-f)chromen-4-one, 2-(2,4-dihydroxyphenyl)-3-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-4H,8H-pyrano(2,3-f)chromen-4-one, 2-(2,4-dihydroxyphenyl)-3-((2E)-3,7-dimethylocta-2,6-dienyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano(2,3-h)chromen-4-one, 502627-54-5 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 9.3 |
| Molecular Formula | C35H40O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MXUVULSNGAUYDB-WSDLNYQXSA-N |
| Fcsp3 | 0.3428571428571428 |
| Logs | -1.269 |
| Rotatable Bond Count | 8.0 |
| Logd | 5.346 |
| Compound Name | Artocommunol CB |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 556.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.76011428780488 |
| Inchi | InChI=1S/C35H40O6/c1-20(2)9-8-10-22(5)12-15-25-30(38)29-31(39)26(14-11-21(3)4)33-27(17-18-35(6,7)41-33)34(29)40-32(25)24-16-13-23(36)19-28(24)37/h9,11-13,16-19,36-37,39H,8,10,14-15H2,1-7H3/b22-12+ |
| Smiles | CC(=CCC/C(=C/CC1=C(OC2=C3C=CC(OC3=C(C(=C2C1=O)O)CC=C(C)C)(C)C)C4=C(C=C(C=C4)O)O)/C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Incisa (Plant) Rel Props:Source_db:cmaup_ingredients