Durantoside II
PubChem CID: 6443018
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| Compound Synonyms | DURANTOSIDE II, 53526-66-2, methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate, Methyl (1S,4ar,6S,7R,7as)-4a,7-dihydroxy-6-(((2E)-3-(4-methoxyphenyl)prop-2-enoyl)oxy)-7-methyl-1-(((2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylic acid, methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-((E)-3-(4-methoxyphenyl)prop-2-enoyl)oxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,5,6,7a-tetrahydrocyclopenta(c)pyran-4-carboxylate, Methyl (1S,4ar,6S,7R,7as)-4a,7-dihydroxy-6-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}-7-methyl-1-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylic acid, AKOS040761647, FS-9295, CS-0024220, NS00093961, Cyclopenta[c]pyran-4-carboxylic acid, 1-(-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,7-dihydroxy-6-[[(2E)-3-(4-methoxyphenyl)-1-oxo-2-propenyl]oxy]-7-methyl-, methyl ester, (1S,4aR,6S,7R,7aS)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 211.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CC2CCCC(CC3CCCCC3)C2C1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6[C@@]C)O)[C@H]C5)OC=O)/C=C/cccccc6))OC)))))))))))))O))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CC2CCOC(OC3CCCCO3)C2C1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H34O14 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CC2C=COC(OC3CCCCO3)C2C1 |
| Inchi Key | DVQVHBAATHWQAS-OALRNCSFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | durantoside ii |
| Esol Class | Soluble |
| Functional Groups | CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, c/C=C/C(=O)OC, cOC |
| Compound Name | Durantoside II |
| Exact Mass | 582.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.195 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 582.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H34O14/c1-26(34)17(40-18(29)9-6-13-4-7-14(36-2)8-5-13)10-27(35)15(23(33)37-3)12-38-25(22(26)27)41-24-21(32)20(31)19(30)16(11-28)39-24/h4-9,12,16-17,19-22,24-25,28,30-32,34-35H,10-11H2,1-3H3/b9-6+/t16-,17+,19-,20+,21-,22-,24+,25+,26+,27+/m1/s1 |
| Smiles | C[C@@]1([C@H](C[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)OC)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Citharexylum Spinosum (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Duranta Erecta (Plant) Rel Props:Reference:ISBN:9788185042084