Cyclomorusin
PubChem CID: 5481969
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| Compound Synonyms | Cyclomorusin, 62596-34-3, Cyclomulberrochromene, Cyclomorusin A, 11,19-dihydroxy-7,7-dimethyl-15-(2-methylprop-1-enyl)-2,8,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one, CHEMBL1770313, CHEBI:132868, 6,11-dihydroxy-3,3-dimethyl-8-(2-methylprop-1-en-1-yl)-3H,7H,8H-chromeno[4,3-b]pyrano[2,3-h]chromen-7-one, 6,11-Dihydroxy-3,3-dimethyl-8-(2-methyl-1-propenyl)-3H,7H,8H-bis[1]benzopyrano[4,3-b:6',5'-e]pyran-7-one, 6,11-Dihydroxy-3,3-dimethyl-8-(2-methyl-1-propenyl)-3H,7H,8H-bis[1]benzopyrano[4,3-b:6',5'-e]pyran-7-one, 9CI, 6,11-Dihydroxy-3,3-dimethyl-8-(2-methyl-propenyl)-3H,8H-bis(1)benzopyrano(4,3-b:6',5'-e)pyran-7-one, Cycolmorusin, 2, 11,19-dihydroxy-7,7-dimethyl-15-(2-methylprop-1-enyl)-2,8,16-trioxapentacyclo(12.8.0.03,12.04,9.017,22)docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one, 6,11-Dihydroxy-3,3-dimethyl-8-(2-methyl-1-propenyl)-3H,7H,8H-bis(1)benzopyrano(4,3-b:6',5'-e)pyran-7-one, 6,11-Dihydroxy-3,3-dimethyl-8-(2-methyl-1-propenyl)-3H,7H,8H-bis(1)benzopyrano(4,3-b:6',5'-e)pyran-7-one, 9ci, 6,11-Dihydroxy-3,3-dimethyl-8-(2-methyl-propenyl)-3H,8H-bis[1]benzopyrano[4,3-b:6',5'-e]pyran-7-one, 6,11-dihydroxy-3,3-dimethyl-8-(2-methylprop-1-en-1-yl)-3H,7H,8H-chromeno(4,3-b)pyrano(2,3-h)chromen-7-one, DTXSID30978167, MCA59634, BDBM50343137, LMPK12110913, AKOS032948896, FS-9284, DA-72478, C17867, D85109, B0005-458158, 11,19-dihydroxy-7,7-dimethyl-15-(2-methylprop-1-enyl)-2,8,16-trioxapentacyclo[12.8.0.0^{3,12.0^{4,9.0^{17,22]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one, 6,11-Dihydroxy-3,3-dimethyl-8-(2-methylprop-1-en-1-yl)-3H,7H,8H-[1]benzopyrano[4,3-b]pyrano[2,3-h][1]benzopyran-7-one |
|---|---|
| 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 | CC1C2CCC3CCCCC3C2CC2C3CCCCC3CCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | CC=CCOcccO)ccc6-cc%10c=O)cco6)cC=CCOc6cc%10O)))))C)C)))))))))))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from the root bark of Morus alba (white mulberry)and is also from Artocarpus altilis (breadfruit). Cyclomorusin is found in breadfruit and fruits. |
| Scaffold Graph Node Level | OC1C2CCC3OCCCC3C2OC2C3CCCCC3OCC12 |
| Classyfire Subclass | Pyranoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 850.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, P56817, P06276, P22303, n.a. |
| Iupac Name | 11,19-dihydroxy-7,7-dimethyl-15-(2-methylprop-1-enyl)-2,8,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT740, NPT439, NPT204 |
| Xlogp | 5.2 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Pyranoflavonoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H22O6 |
| Scaffold Graph Node Bond Level | O=c1c2c(oc3c4c(ccc13)OCC=C4)-c1ccccc1OC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GDQXJMLXEYSICD-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.24 |
| Logs | -3.503 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 4.001 |
| Synonyms | 6,11-Dihydroxy-3,3-dimethyl-8-(2-methyl-1-propenyl)-3H,7H,8H-bis[1]benzopyrano[4,3-b:6',5'-e]pyran-7-one, 6,11-Dihydroxy-3,3-dimethyl-8-(2-methyl-1-propenyl)-3H,7H,8H-bis[1]benzopyrano[4,3-b:6',5'-e]pyran-7-one, 9CI, Cyclomorusin a, Cyclomulberrochromene, 6,11-Dihydroxy-3,3-dimethyl-8-(2-methyl-1-propenyl)-3H,7H,8H-bis[1]benzopyrano[4,3-b:6',5'-e]pyran-7-one, 9ci, cyclomorusin, cyclomulberrochromene |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Cyclomorusin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 418.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.862494483870968 |
| Inchi | InChI=1S/C25H22O6/c1-12(2)9-19-21-22(28)20-16(27)11-18-15(7-8-25(3,4)31-18)23(20)30-24(21)14-6-5-13(26)10-17(14)29-19/h5-11,19,26-27H,1-4H3 |
| Smiles | CC(=CC1C2=C(C3=C(O1)C=C(C=C3)O)OC4=C(C2=O)C(=CC5=C4C=CC(O5)(C)C)O)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyranoflavonoids |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Altilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artocarpus Communis (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artocarpus Incisa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ficus Hirta (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Morus Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Morus Bombycis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Morus Nigra (Plant) Rel Props:Source_db:npass_chem_all