Mulberrin
PubChem CID: 5481958
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| Compound Synonyms | Mulberrin, 62949-79-5, Kuwanon C, Kuwanonc, Norartocarpin, 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methylbut-2-enyl)chromen-4-one, CHEMBL518543, 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methylbut-2-en-1-yl)-4H-chromen-4-one, Kuwanon C, 4, Mulberrin (Standard), KUWANON-C, Mulberrin (Kuwanon C), MEGxp0_001037, SCHEMBL3680736, ACon0_000342, ACon1_001122, HY-N3513R, DTXSID20212148, HY-N3513, BDBM50242015, LMPK12110895, MSK177762, AKOS032948822, 2-(2,4-Dihydroxy-phenyl)-5,7-dihydroxy-8-((Z)-3-methyl-but-2-enyl)-3-(3-methyl-but-2-enyl)-1-benzopyran-4-one, 2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-8-((Z)-3-methyl-but-2-enyl)-3-(3-methyl-but-2-enyl)-1-benzopyran-4-one, AC-34767, AS-83124, DA-55764, CS-0023685, BRD-K55131635-001-01-3, 2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9CI, MulberrinNorartocarpin, 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methylbut-2-enyl)chromen-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | CC=CCccoccc6=O))cO)ccc6CC=CC)C)))))O)))))))cccccc6O)))O)))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Flavonoids |
| Description | Constituent of the root bark of Morus alba (white mulberry). Mulberrin is found in jackfruit and fruits. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 758.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P23219, P35354, n.a., P56817, P06276, P22303, P00591, Q08499 |
| Iupac Name | 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT30, NPT740, NPT439, NPT204, NPT1464 |
| Xlogp | 6.2 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavones |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H26O6 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UWQYBLOHTQWSQD-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.24 |
| Logs | -2.649 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 3.582 |
| Synonyms | 2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9CI, Kuwanon C, Mulberrin, Norartocarpin, 2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methyl-2-buten-1-yl)-4H-chromen-4-one, Mul compoound, 2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9ci, kuwanon c, mulberrin, norartocarpin |
| Substituent Name | 8-prenylated flavone, 3-prenylated flavone, Hydroxyflavonoid, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, Chromone, 1-benzopyran, Benzopyran, Resorcinol, Pyranone, Phenol, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Oxacycle, Organoheterocyclic compound, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cO, coc |
| Compound Name | Mulberrin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -6.240892883870968 |
| Inchi | InChI=1S/C25H26O6/c1-13(2)5-8-17-20(28)12-21(29)22-23(30)18(9-6-14(3)4)24(31-25(17)22)16-10-7-15(26)11-19(16)27/h5-7,10-12,26-29H,8-9H2,1-4H3 |
| Smiles | CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 8-prenylated flavones |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artocarpus Lacucha (Plant) Rel Props:Reference:ISBN:9788172363130 - 3. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Morus Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Morus Bombycis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Morus Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Sapindus Mukorossi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all