Mimonoside C
PubChem CID: 178435
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| Compound Synonyms | Mimonoside C, 138079-63-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 531.0 |
| Hydrogen Bond Donor Count | 19.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCC(CC6CCCCC6)CC5CC5CCC(CC6CCCCC6)C(CC6CCCCC6CC6CCCCC6)C5)CC4CCC3C1CC2 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OCCOCOCCCCCC6C)C))CCCC6CC=CC6C)CCCC6CCC)C)CC6)O)))))C=O)OCOCC)CCC6O))O))O)))))))))))))))C)))))C))))))CCC6OCOCCCC6O))O))O)))))))O))OCOCCCC6O))OCOCCO))CCC6OCOCC)CCC6O))O))O)))))))O))O)))))))OCOCCCC6O))O))O |
| Heavy Atom Count | 103.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5OCC(OC6CCCCO6)CC5OC5CC(OC6OCCCC6OC6CCCCO6)C(OC6CCCCO6)CO5)CC4CCC3C1CC2 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2930.0 |
| 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-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-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 | -4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C69H112O34 |
| Scaffold Graph Node Bond Level | O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5OCC(OC6CCCCO6)CC5OC5CC(OC6OCCCC6OC6CCCCO6)C(OC6CCCCO6)CO5)CC4CCC3C1CC2 |
| Inchi Key | ZAQBIKQZWUKFJU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 17.0 |
| Synonyms | mimonosides c |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)OC, COC(C)OC(C)=O |
| Compound Name | Mimonoside C |
| Exact Mass | 1484.7 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1484.7 |
| Hydrogen Bond Acceptor Count | 34.0 |
| Molecular Weight | 1485.6 |
| 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/C69H112O34/c1-25-38(75)43(80)48(85)59(93-25)102-54-45(82)42(79)31(20-70)95-62(54)100-53-33(97-56-46(83)40(77)29(72)22-90-56)24-92-58(51(53)88)101-55-50(87)52(99-57-47(84)41(78)30(73)23-91-57)32(21-71)96-61(55)98-37-13-14-66(7)34(65(37,5)6)12-15-68(9)35(66)11-10-27-28-18-64(3,4)36(74)19-69(28,17-16-67(27,68)8)63(89)103-60-49(86)44(81)39(76)26(2)94-60/h10,25-26,28-62,70-88H,11-24H2,1-9H3 |
| Smiles | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(COC(C3O)OC4C(C(C(OC4OC5CCC6(C(C5(C)C)CCC7(C6CC=C8C7(CCC9(C8CC(C(C9)O)(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)OC1C(C(C(CO1)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