Ballotetroside
PubChem CID: 44584314
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| Compound Synonyms | ballotetroside, CHEMBL449150, BDBM50269677 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 363.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1C(CCC2CCCC2)CC(CCCC2CCCCC2)CC1CC1CCCCC1CC1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives, Phenylethanoids |
| Deep Smiles | OC[C@@]O)CO[C@H][C@@H]5O))OC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))OCO[C@@H]C)[C@@H][C@H][C@H]6O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))O))O)))))))O |
| Heavy Atom Count | 62.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1C(COC2CCCO2)OC(OCCC2CCCCC2)CC1OC1OCCCC1OC1CCCCO1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Uniprot Id | P23219 |
| Iupac Name | [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-[(3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Target Id | NPT30 |
| Xlogp | -3.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H52O23 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1C(COC2CCCO2)OC(OCCc2ccccc2)CC1OC1OCCCC1OC1CCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NPVUMVVTBDKDDD-TXEQUVPISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6153846153846154 |
| Logs | -2.318 |
| Rotatable Bond Count | 16.0 |
| Logd | -0.393 |
| Synonyms | ballotetroside |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)OC, CO[C@@H](C)OC, CO[C@H](C)OC, c/C=C/C(=O)OC, cO |
| Compound Name | Ballotetroside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 888.29 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 888.29 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 888.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.3841222064516168 |
| Inchi | InChI=1S/C39H52O23/c1-16-26(47)28(49)33(62-35-29(50)27(48)23(45)12-55-35)37(58-16)61-32-30(51)36(54-9-8-18-3-6-20(42)22(44)11-18)59-24(13-56-38-34(52)39(53,14-40)15-57-38)31(32)60-25(46)7-4-17-2-5-19(41)21(43)10-17/h2-7,10-11,16,23-24,26-38,40-45,47-53H,8-9,12-15H2,1H3/b7-4+/t16-,23-,24+,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36+,37?,38+,39+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H](C(O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylethanoids (C6-C2), Phenylpropanoids (C6-C3) |
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