methyl (1R,4aS,6S,7R,7aS)-6-[(2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID: 101967018
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 208.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CC2CCCCC2C1)C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Iridoids monoterpenoids, Secoiridoid monoterpenoids |
| Deep Smiles | O=CC[C@H][C@@H]C=C))[C@@H]OC=C6C=O)O[C@H]C[C@H][C@@H][C@H]5C))[C@H]O)OC=C6C=O)OC))))))))))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CC2CCOCC2C1)C1CCC(OC2CCCCO2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | methyl (1R,4aS,6S,7R,7aS)-6-[(2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H36O14 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2C=COCC2C1)C1=COC(OC2CCCCO2)CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IAXYZHODIUFGKB-CQWPOWKPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.78 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.659 |
| Synonyms | sylvestroside iii |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC=O, CO, COC(=O)C1=CO[C@@H](O)CC1, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1 |
| Compound Name | methyl (1R,4aS,6S,7R,7aS)-6-[(2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.211 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 584.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.139840200000002 |
| Inchi | InChI=1S/C27H36O14/c1-4-12-13(5-6-28)15(10-38-26(12)41-27-22(32)21(31)20(30)18(8-29)40-27)24(34)39-17-7-14-16(23(33)36-3)9-37-25(35)19(14)11(17)2/h4,6,9-14,17-22,25-27,29-32,35H,1,5,7-8H2,2-3H3/t11-,12+,13-,14+,17-,18+,19+,20+,21-,22+,25+,26-,27-/m0/s1 |
| Smiles | C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O)OC(=O)C3=CO[C@H]([C@@H]([C@@H]3CC=O)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Dipsacus Asperoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Scaevola Frutescens (Plant) Rel Props:Reference:ISBN:9780387706375 - 3. Outgoing r'ship
FOUND_INto/from Scaevola Taccada (Plant) Rel Props:Reference:ISBN:9788185042145