Mulberrofuran M
PubChem CID: 21594897
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Mulberrofuran M, cpd w/o isomeric designation, 3-(p-Chlorophenyl)-Alanine, 4-CHLORO-PHENYLALANINE, SCHEMBL25937966, 3-(4-Chlorophenyl)-DL-Alanine, CHEBI:192051, [16-hydroxy-6-(6-hydroxy-1-benzouran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.02,10.04,9.014,19]icosa-2(10),4(9),5,7,14(19),15,17-heptaen-8-yl] 2,4-dihydroxybenzoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC(C2CC3CCCCC3C2)CC2CC3C4CC(CC5CCCCC54)C(C)C3C12)C1CCCCC1 |
| Np Classifier Class | 2-arylbenzofurans, Oligomeric stibenes |
| Deep Smiles | Occcccc6)OCCC6coccc5C9=O)))cccc6)coccc5)cccc6)O))))))))))OC=O)cccccc6O)))O))))))))))))))C |
| Heavy Atom Count | 44.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Description | Constituent of Morus alba (white mulberry). Mulberrofuran M is found in fruits. |
| Scaffold Graph Node Level | OC(OC1CC(C2CC3CCCCC3O2)CC2OC3C4CC(OC5CCCCC54)C(O)C3C12)C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, P23141 |
| Iupac Name | [16-hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.02,10.04,9.014,19]icosa-2(10),4(9),5,7,14(19),15,17-heptaen-8-yl] 2,4-dihydroxybenzoate |
| Class | 2-arylbenzofuran flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.6 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H22O10 |
| Scaffold Graph Node Bond Level | O=C(Oc1cc(-c2cc3ccccc3o2)cc2oc3c(c12)C(=O)C1CC3c2ccccc2O1)c1ccccc1 |
| Inchi Key | UCGIUWUATGREEP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (+-)-p-chlorphenylalanine, 3-(4-Chlorophenyl)-DL-alanine, 3-(P-Chlorophenyl)-alanine, 3-(p-Chlorophenyl)-DL-alanine, 4-Chloro-3-phenyl-L-alanine, 4-Chloro-3-phenylalanine, 4-Chloro-DL-phenylalanine, 4-chloro-Phenylalanine, 4-Chlorophenylalanine, Alanine, 3-(4-chlorophenyl)-, DL-, Alanine, 3-(p-chlorophenyl)-, Alanine, 3-(p-chlorophenyl)-, DL-, C-pal, C9H10ClNO2, CPD w/o isomeric designation, DL-3-(4-Chlorophenyl)alanine, DL-3-(p-Chlorophenyl)alanine, DL-p-chlorophenylalanine, DL-pcpa, DL-Phenylalanine, 4-chloro-, Fenchlonine, Fenclonin, Fenclonina, Fenclonine, Fenclonine (usan/inn), Fenclonine [usan:inn], Fencloninum, L-p-chlorophenylalanine, P-chloro-DL-phenylalanine, P-chlorophenylalanine, P-clorophenylalanine, Para-chlorophenylalanine, PCP, PCPA, Phenylalanine, 4-chloro-, (+-)-p-Chlorphenylalanine, 3-(p-Chlorophenyl)-alanine, 4-Chloro-phenylalanine, C-Pal, CPD W/O isomeric designation, DL-p-Chlorophenylalanine, DL-Pcpa, L-p-Chlorophenylalanine, p-Chloro-DL-phenylalanine, p-Chlorophenylalanine, p-Clorophenylalanine, 16-Hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]icosa-2(10),4(9),5,7,14(19),15,17-heptaen-8-yl 2,4-dihydroxybenzoic acid, mulberrofurans m |
| Substituent Name | 2-arylbenzofuran flavonoid, Dihydroxybenzoic acid, 1-benzopyran, Salicylic acid or derivatives, Benzopyran, Chromane, Benzoate ester, Benzylether, Benzoic acid or derivatives, Benzofuran, Aryl alkyl ketone, Aryl ketone, Resorcinol, Benzoyl, Phenol, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Furan, Ketone, Carboxylic acid ester, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic heteropolycyclic compound |
| Esol Class | Poorly soluble |
| Functional Groups | cC(C)=O, cO, cOC, cOC(c)=O, coc |
| Compound Name | Mulberrofuran M |
| Kingdom | Organic compounds |
| Exact Mass | 590.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 590.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C34H22O10/c1-34-14-22(20-6-4-19(37)13-26(20)44-34)31-30(32(34)39)29-27(42-31)9-16(24-8-15-2-3-18(36)12-25(15)41-24)10-28(29)43-33(40)21-7-5-17(35)11-23(21)38/h2-13,22,35-38H,14H2,1H3 |
| Smiles | CC12CC(C3=C(O1)C=C(C=C3)O)C4=C(C2=O)C5=C(O4)C=C(C=C5OC(=O)C6=C(C=C(C=C6)O)O)C7=CC8=C(O7)C=C(C=C8)O |
| 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 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Reference:ISBN:9788185042138