Mimonoside B
PubChem CID: 164387
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| Compound Synonyms | Mimonoside B, 135754-98-2, 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-carboxylic acid, 3-O-(((alpha-Rhamnopyranosyl(1-2)-beta-glucopyranosyl-(1-3))-(alpha-arabinopyranosyl-(1-4))-beta-xylopyranosyl-(1-2)-(beta-xylopyranosyl-(1-4))-beta-xylopyranosyl-(1-2))-(beta-xylopyranosyl-(1-4))-beta-glucopyranosyl)oleanolic acid, 3-O-(((alpha-rhamnopyranosyl-(1-2)-beta-glucopyranosyl-(1-3))-(alpha-arabinopyranosyl-(1-4))-beta-xylopyranosyl-(1-2)-(beta-xylopyranosyl-(1-4))-beta-xylopyranosyl-(1-2))-(beta-xylopyranosyl-(1-4))-beta-glucopyranosyl)oleanolic 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)-, (3beta)-, 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-carboxylic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 463.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C(CC3CC(CC4CCCCC4CC4CCCCC4)CC(C4CCCCC4)C3)C2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OCCOCOCCCCCC6C)C))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))CCC6OCOCCCC6O))O))O)))))))O))OCOCCCC6O))OCOCCO))CCC6OCOCC)CCC6O))O))O)))))))O))O)))))))O))COCCCC6O))O))O |
| Heavy Atom Count | 92.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C(OC3CC(OC4OCCCC4OC4CCCCO4)CC(C4CCCCO4)O3)C2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2600.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 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-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C63H102O29 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCC(OC5CCCCO5)CC4OC4CC(OC5OCCCC5OC5CCCCO5)CC(C5CCCCO5)O4)CCC3C2C1 |
| Inchi Key | WXICVNMUAGRJND-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | mimonosides b |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO, COC, COC(C)OC |
| Compound Name | Mimonoside B |
| Exact Mass | 1322.65 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1322.65 |
| Hydrogen Bond Acceptor Count | 29.0 |
| Molecular Weight | 1323.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 36.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C63H102O29/c1-24-34(68)38(72)42(76)53(84-24)91-50-40(74)37(71)29(20-64)85-56(50)89-47-44(78)49(48-39(73)35(69)27(66)22-82-48)90-54(45(47)79)92-51-43(77)46(88-52-41(75)36(70)28(67)23-83-52)30(21-65)86-55(51)87-33-12-13-60(6)31(59(33,4)5)11-14-62(8)32(60)10-9-25-26-19-58(2,3)15-17-63(26,57(80)81)18-16-61(25,62)7/h9,24,26-56,64-79H,10-23H2,1-8H3,(H,80,81) |
| 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)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