Durantoside I
PubChem CID: 95223135
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| Compound Synonyms | Durantoside I, 53526-67-3, methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-7-methyl-6-[(E)-3-phenylprop-2-enoyl]oxy-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-7-methyl-6-((E)-3-phenylprop-2-enoyl)oxy-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, HY-N3790, AKOS040761646, FS-9294, DA-72939, CS-0024218, NS00093960 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 202.0 |
| 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)))))))))))))O))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CC2CCOC(OC3CCCCO3)C2C1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 961.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-7-methyl-6-[(E)-3-phenylprop-2-enoyl]oxy-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 | C26H32O13 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CC2C=COC(OC3CCCCO3)C2C1 |
| Inchi Key | YRARGBWFOYODHQ-IQHUSNMXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | durantoside i |
| Esol Class | Soluble |
| Functional Groups | CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, c/C=C/C(=O)OC |
| Compound Name | Durantoside I |
| Exact Mass | 552.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 552.5 |
| 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/C26H32O13/c1-25(33)16(38-17(28)9-8-13-6-4-3-5-7-13)10-26(34)14(22(32)35-2)12-36-24(21(25)26)39-23-20(31)19(30)18(29)15(11-27)37-23/h3-9,12,15-16,18-21,23-24,27,29-31,33-34H,10-11H2,1-2H3/b9-8+/t15-,16+,18-,19+,20-,21-,23+,24+,25+,26+/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=CC=C4)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