Verbascoside Nonaacetate
PubChem CID: 9897969
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| Compound Synonyms | Verbascoside Nonaacetate, ((2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-(2-(3,4-diacetyloxyphenyl)ethoxy)-4-((2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-3-yl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate, [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-(3,4-diacetyloxyphenyl)ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate, CHEMBL454010, SCHEMBL20332549 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 300.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1CC1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | CC=O)OC[C@H]O[C@@H]OCCcccccc6)OC=O)C))))OC=O)C))))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)OC=O)C))))OC=O)C))))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6OC=O)C))))OC=O)C))))OC=O)C)))))))))OC=O)C |
| Heavy Atom Count | 71.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1COC(OCCC2CCCCC2)CC1OC1CCCCO1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1950.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-(3,4-diacetyloxyphenyl)ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C47H54O24 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1COC(OCCc2ccccc2)CC1OC1CCCCO1 |
| Inchi Key | JQWLTUXXXNYBQJ-IZPHFZRUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 29.0 |
| Synonyms | verbascoside nonaacetate |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, COC(C)=O, CO[C@@H](C)OC, c/C=C/C(=O)OC, cOC(C)=O |
| Compound Name | Verbascoside Nonaacetate |
| Exact Mass | 1002.3 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1002.3 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1002.9 |
| 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/C47H54O24/c1-22-40(65-28(7)53)42(66-29(8)54)45(68-31(10)56)47(60-22)71-43-41(70-39(57)16-13-32-11-14-34(61-24(3)49)36(19-32)63-26(5)51)38(21-59-23(2)48)69-46(44(43)67-30(9)55)58-18-17-33-12-15-35(62-25(4)50)37(20-33)64-27(6)52/h11-16,19-20,22,38,40-47H,17-18,21H2,1-10H3/b16-13+/t22-,38+,40-,41+,42+,43-,44+,45+,46+,47-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C)OCCC3=CC(=C(C=C3)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)/C=C/C4=CC(=C(C=C4)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Markhamia Lutea (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Verbena Officinalis (Plant) Rel Props:Reference:ISBN:9788185042138