Mimonoside A
PubChem CID: 164386
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| Compound Synonyms | Mimonoside A, 135754-97-1, 3-O-(((alpha-Rhamnopyranosyl(1-2)-beta-glucopyranosyl-(1-3))-(alpha-arabinopyranosyl-(1-4))-beta-xylopyranosyl-(1-2))-(beta-xylopyranosyl-(1-4))-beta-glucopyranosyl)-28-O-alpha-rhamnopyranosyloleanolic acid, Olean-12-en-28-oic acid, 3-((O-alpha-L-arabinopyranosyl-(1-4)-O-(O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-3))-O-beta-D-xylopyranosyl-(1-2)-O-(beta-D-xylopyranosyl-(1-4))-beta-D-glucopyranosyl)oxy)-, 6-deoxy-alpha-L-mannopyranosyl ester, (3beta)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 521.0 |
| Hydrogen Bond Donor Count | 19.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCC(CC6CCCCC6)CC5CC5CC(CC6CCCCC6CC6CCCCC6)CC(C6CCCCC6)C5)CC4CCC3C1CC2 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OCCOCOCCCCCC6C)C))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C=O)OCOCC)CCC6O))O))O)))))))))))))))C)))))C))))))CCC6OCOCCCC6O))O))O)))))))O))OCOCCCC6O))OCOCCO))CCC6OCOCC)CCC6O))O))O)))))))O))O)))))))O))COCCCC6O))O))O |
| Heavy Atom Count | 102.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5OCC(OC6CCCCO6)CC5OC5CC(OC6OCCCC6OC6CCCCO6)CC(C6CCCCO6)O5)CC4CCC3C1CC2 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2920.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3,4,5-trihydroxy-6-methyloxan-2-yl) 10-[3-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(3,4,5-trihydroxyoxan-2-yl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C69H112O33 |
| Scaffold Graph Node Bond Level | O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5OCC(OC6CCCCO6)CC5OC5CC(OC6OCCCC6OC6CCCCO6)CC(C6CCCCO6)O5)CC4CCC3C1CC2 |
| Inchi Key | WJARUDQQRKPGCR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 16.0 |
| Synonyms | mimonosides a |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, COC, COC(C)OC, COC(C)OC(C)=O |
| Compound Name | Mimonoside A |
| Exact Mass | 1468.71 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1468.71 |
| Hydrogen Bond Acceptor Count | 33.0 |
| Molecular Weight | 1469.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 41.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C69H112O33/c1-25-36(74)41(79)46(84)58(92-25)100-55-44(82)40(78)31(21-70)94-62(55)98-52-49(87)54(53-43(81)38(76)29(72)23-90-53)99-60(50(52)88)101-56-48(86)51(97-57-45(83)39(77)30(73)24-91-57)32(22-71)95-61(56)96-35-13-14-66(7)33(65(35,5)6)12-15-68(9)34(66)11-10-27-28-20-64(3,4)16-18-69(28,19-17-67(27,68)8)63(89)102-59-47(85)42(80)37(75)26(2)93-59/h10,25-26,28-62,70-88H,11-24H2,1-9H3 |
| Smiles | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3O)OC4C(C(C(OC4OC5CCC6(C(C5(C)C)CCC7(C6CC=C8C7(CCC9(C8CC(CC9)(C)C)C(=O)OC1C(C(C(C(O1)C)O)O)O)C)C)C)CO)OC1C(C(C(CO1)O)O)O)O)C1C(C(C(CO1)O)O)O)O)CO)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Mimosa Hamata (Plant) Rel Props:Reference:ISBN:9770972795006