Scammonin I
PubChem CID: 6444009
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| Compound Synonyms | Scammonin I, Scammonin VII, 131747-25-6, 145108-33-4, [30-[3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] 2-methylbutanoate, 11-((O-6-Deoxy-4-O-2-methyl-1-oxo-2-butenyl)glucopyranosyl-(1-4)-O-6-deoxy-2-O-(2-methyl-1-oxobutyl)-mannopyranosyl-(1-2)-O-glucopyranosyl-(1-2)-6-deoxyglucopyranosyl)oxy-11-hydroxyhexadecanoic acid, intramol 1,3'''-ester, Scammonin, Hexadecanoic acid, 11-((O-(E)-6-deoxy-4-O-(2-methyl-1-oxo-2-butenyl)-beta-D-glucopyranosyl-(1-4)-O-(S)-6-deoxy-2-O-(2-methyl-1-oxobutyl)-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-6-deoxy-beta-D-galactopyranosyl)oxy)-, intramol. 1,3'''-ester, (S)-, DTXSID601028851, Q7429874, Hexadecanoic acid, 11-((O-(E)-6-deoxy-4-O-(2-methyl-1-oxo-2-butenyl)-beta-D-glucopyranosyl-(1-4)-O-(S)-6-deoxy-2-O-(2-methyl-1-oxobutyl)-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-6-deoxy-beta-D-glucopyranosyl)) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 294.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCCCCCCCCC2CCCCC2CC2CCCCC2CC2CCC(CC3CCCCC3)C(C1)C2 |
| Np Classifier Class | Resin glycosides |
| Deep Smiles | CCCCCCCCCCCCCCCC=O)OCCCOCCOCCO%22)OCC)CC6O))O)))))))OCCO))CC6O))O)))))))OCC)C6OCOCC)CCC6O))O))OC=O)/C=C/C))/C)))))))))))))OC=O)CCC))C |
| Heavy Atom Count | 71.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCCCCCCCOC2OCCCC2OC2OCCCC2OC2CC(O1)C(OC1CCCCO1)CO2 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1670.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [30-[3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] 2-methylbutanoate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C50H84O21 |
| Scaffold Graph Node Bond Level | O=C1CCCCCCCCCCOC2OCCCC2OC2OCCCC2OC2CC(O1)C(OC1CCCCO1)CO2 |
| Inchi Key | DGRGOOVTCYVEDQ-KIBLKLHPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | scammonin 1, scammonin 7, scammonin vii |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CO, COC(C)=O, COC(C)OC |
| Compound Name | Scammonin I |
| Exact Mass | 1020.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1020.55 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1021.2 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C50H84O21/c1-9-12-18-21-30-22-19-16-14-13-15-17-20-23-32(52)66-43-40(69-47-38(58)37(57)39(28(7)62-47)67-45(59)25(4)10-2)29(8)63-50(44(43)68-46(60)26(5)11-3)71-42-36(56)34(54)31(24-51)65-49(42)70-41-35(55)33(53)27(6)61-48(41)64-30/h10,26-31,33-44,47-51,53-58H,9,11-24H2,1-8H3/b25-10+ |
| Smiles | CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC(=O)C(C)CC)OC3C(C(C(OC3OC4C(C(C(OC4O1)C)O)O)CO)O)O)C)OC5C(C(C(C(O5)C)OC(=O)/C(=C/C)/C)O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Convolvulus Scammonia (Plant) Rel Props:Reference:ISBN:9788172362133; ISBN:9788185042145