10-[4,5-Dihydroxy-3-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-formyl-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 163051507
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 331.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCCCC3CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CC2CC2CCCCC2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OCCOCOCCO)COCCOCCC6O))O))C)))OCCCCCC6C)C=O)))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C=O)O))))))))))C)))))C)))))))))OCC6OCOCCCC6O))O))O)))))))C)))))))CCC6O))O))O |
| Heavy Atom Count | 74.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2COC(OC3CCCOC3OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CC2OC2CCCCO2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2080.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-[4,5-dihydroxy-3-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-formyl-2,2,6a,6b,9,12a-hexamethyl-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 | 0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C53H84O21 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CC(OC5CCCCO5)C(OC5CCCCO5)CO4)CCC3C2C1 |
| Inchi Key | KSCTXYWWXSLZNR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | githagoside |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CC=O, CO, COC(C)OC |
| Compound Name | 10-[4,5-Dihydroxy-3-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-formyl-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Exact Mass | 1056.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1056.55 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1057.2 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C53H84O21/c1-23-32(57)36(61)42(74-45-39(64)41(73-44-38(63)35(60)34(59)28(20-54)70-44)40(24(2)69-45)72-43-37(62)33(58)27(56)21-67-43)46(68-23)71-31-12-13-49(5)29(50(31,6)22-55)11-14-52(8)30(49)10-9-25-26-19-48(3,4)15-17-53(26,47(65)66)18-16-51(25,52)7/h9,22-24,26-46,54,56-64H,10-21H2,1-8H3,(H,65,66) |
| Smiles | CC1C(C(C(C(O1)OC2CCC3(C(C2(C)C=O)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)O)C)C)C)OC7C(C(C(C(O7)C)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)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 Agrostemma Githago (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279