Mulberrofuran Q
PubChem CID: 5319933
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| Compound Synonyms | Mulberrofuran Q, 101383-35-1, MulberrofuranQ, 4-(2,4-dihydroxyphenyl)-10,18-dihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-3,5,15-trioxahexacyclo[12.7.1.02,4.02,12.06,11.016,21]docosa-6,8,10,16(21),17,19-hexaen-13-one, 4-(2,4-dihydroxyphenyl)-10,18-dihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-3,5,15-trioxahexacyclo(12.7.1.02,4.02,12.06,11.016,21)docosa-6,8,10,16(21),17,19-hexaen-13-one, SCHEMBL16558857, CHEBI:186920, DTXSID301316869, BEA38335, HY-N5031, AKOS040760575, DA-65703, CS-0032128, E80732, 4-(2,4-dihydroxyphenyl)-10,18-dihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0(2),?.0(2),(1)(2).0?,(1)(1).0(1)?,(2)(1)]docosa-6(11),7,9,16(21),17,19-hexaen-13-one, 4-(2,4-dihydroxyphenyl)-10,18-dihydroxy-8-(6-hydroxy-1-benzouran-2-yl)-14-methyl-3,5,15-trioxahexacyclo[12.7.1.02,4.02,12.06,11.016,21]docosa-6,8,10,16(21),17,19-hexaen-13-one, 5,13-Methano-5H,6aH,13H-oxireno[2,3][1]benzopyrano[4,3-d][1]benzoxocin-12(11bH)-one,6a-(2,4-dihydroxyphenyl)-2,11-dihydroxy-9-(6-hydroxy-2-benzofuranyl)-13-methyl- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 162.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CC3CCCCC3C(C2)C23CC2(C2CCCCC2)CC2CC(C4CC5CCCCC5C4)CCC2C13 |
| Np Classifier Class | 2-arylbenzofurans, Chalcones, Monomeric stilbenes |
| Deep Smiles | Occcccc6)O))COcccccc6CC%10O%11)CCCC6=O))C)Occ6cccc6)O)))))))))))))O)))coccc5)cccc6)O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Description | Constituent of Morus alba (white mulberry). Mulberrofuran Q is found in fruits. |
| Scaffold Graph Node Level | OC1C2CC(C3CCCCC3O2)C23OC2(C2CCCCC2)OC2CC(C4CC5CCCCC5O4)CCC2C13 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(2,4-dihydroxyphenyl)-10,18-dihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-3,5,15-trioxahexacyclo[12.7.1.02,4.02,12.06,11.016,21]docosa-6,8,10,16(21),17,19-hexaen-13-one |
| Prediction Hob | 0.0 |
| Class | 2-arylbenzofuran flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.5 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H24O10 |
| Scaffold Graph Node Bond Level | O=C1C2CC(c3ccccc3O2)C23OC2(c2ccccc2)Oc2cc(-c4cc5ccccc5o4)ccc2C13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MSVXRBNAPJJEDX-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2058823529411764 |
| Logs | -3.827 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.828 |
| Synonyms | mulberrofuran q, mulberrofurans q |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, cO, cOC, cOC1(c)OC1(C)C, coc |
| Compound Name | Mulberrofuran Q |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 592.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -6.696138109090911 |
| Inchi | InChI=1S/C34H24O10/c1-32-14-22(20-6-4-19(37)13-27(20)42-32)33-30(31(32)40)29-24(39)8-16(25-9-15-2-3-18(36)12-26(15)41-25)10-28(29)43-34(33,44-33)21-7-5-17(35)11-23(21)38/h2-13,22,30,35-39H,14H2,1H3 |
| Smiles | CC12CC(C3=C(O1)C=C(C=C3)O)C45C(C2=O)C6=C(C=C(C=C6OC4(O5)C7=C(C=C(C=C7)O)O)C8=CC9=C(O8)C=C(C=C9)O)O |
| Nring | 9.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | 2-arylbenzofuran flavonoids |
| Np Classifier Superclass | Stilbenoids, Isoflavonoids, Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all