Olivil 4'-O-glucoside
PubChem CID: 14033815
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| Compound Synonyms | Olivil 4'-O-glucoside, 76880-93-8, (2S,3R,4S,5S,6R)-2-[4-[[(3S,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, Olivil-4'-O-, A-glucopyranoside, Olivil 4/'-O-glucoside, MEGxp0_000923, ACon1_000584, CHEBI:189456, HY-N8675, AKOS040762145, FS-6873, NCGC00168940-01, NCGC00168940-03, DA-66333, CS-0148896, NS00097587, BRD-K51942530-001-01-3, (-)-Olivil 4'-O-glucoside, >=95% (LC/MS-ELSD), 4-{[(3s,4r,5s)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)tetrahydro-3-furanyl]methyl}-2-methoxyphenyl beta-d-glucopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC(C4CCCCC4)C3)CC2)CC1 |
| Np Classifier Class | Furanoid lignans |
| Deep Smiles | OC[C@@H][C@H]OC[C@]5O)Ccccccc6)OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))cccccc6)OC)))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Lignan glycosides |
| Scaffold Graph Node Level | C1CCC(C2CC(CC3CCC(OC4CCCCO4)CC3)CO2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4-[[(3S,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H34O12 |
| Scaffold Graph Node Bond Level | c1ccc(C2CC(Cc3ccc(OC4CCCCO4)cc3)CO2)cc1 |
| Inchi Key | SXGSYHDLSPXCMU-CTQTXEDXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | olivil-4'-o-glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, COC, cO, cOC, cO[C@@H](C)OC |
| Compound Name | Olivil 4'-O-glucoside |
| Exact Mass | 538.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 538.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C26H34O12/c1-34-18-8-14(4-5-16(18)29)24-15(10-27)26(33,12-36-24)9-13-3-6-17(19(7-13)35-2)37-25-23(32)22(31)21(30)20(11-28)38-25/h3-8,15,20-25,27-33H,9-12H2,1-2H3/t15-,20-,21-,22+,23-,24-,25-,26-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@]2(CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
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