Senegose A
PubChem CID: 44566678
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| Compound Synonyms | Senegose A, CHEMBL504200 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 516.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1(CC2CCC(CC(C)CCC3CCCCC3)C(CC3CCC(CC4CCCCC4)CC3)C2CC2CCCCC2)CCCC1CC(C)C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | OC[C@H]O[C@@][C@H][C@@H]5O))OC=O)cccccc6)))))))))COC=O)/C=C/cccccc6)OC)))O))))))))))O[C@H]O[C@H]COC=O)C))))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@H]COC=O)C))))[C@H][C@@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))OC=O)/C=C/cccccc6)OC)))O |
| Heavy Atom Count | 96.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1(OC2OCC(OC(O)CCC3CCCCC3)C(OC3CCC(OC4CCCCO4)CO3)C2OC2CCCCO2)OCCC1OC(O)C1CCCCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2560.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C61H76O35 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1(OC2OCC(OC(=O)C=Cc3ccccc3)C(OC3CCC(OC4CCCCO4)CO3)C2OC2CCCCO2)OCCC1OC(=O)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KEOOBLDQSOGREN-HSMVKCCNSA-N |
| Fcsp3 | 0.5573770491803278 |
| Logs | -2.354 |
| Rotatable Bond Count | 31.0 |
| Logd | 0.156 |
| Synonyms | senegose a |
| Functional Groups | CO, COC(C)=O, CO[C@@H](C)OC, C[C@](C)(OC)O[C@H](C)OC, c/C=C/C(=O)OC, cC(=O)OC, cO, cOC |
| Compound Name | Senegose A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1368.42 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1368.42 |
| Hydrogen Bond Acceptor Count | 35.0 |
| Molecular Weight | 1369.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Esol | -4.9163628000000035 |
| Inchi | InChI=1S/C61H76O35/c1-26(65)83-23-38-51(91-57-48(77)45(74)42(71)35(20-62)86-57)47(76)50(79)59(88-38)92-53-52(90-41(70)17-13-29-11-15-32(68)34(19-29)82-4)39(24-84-27(2)66)89-60(54(53)93-58-49(78)46(75)43(72)36(21-63)87-58)96-61(25-85-40(69)16-12-28-10-14-31(67)33(18-28)81-3)55(44(73)37(22-64)95-61)94-56(80)30-8-6-5-7-9-30/h5-19,35-39,42-55,57-60,62-64,67-68,71-79H,20-25H2,1-4H3/b16-12+,17-13+/t35-,36-,37-,38-,39-,42-,43-,44-,45+,46+,47-,48-,49-,50-,51-,52-,53+,54-,55+,57+,58+,59+,60-,61+/m1/s1 |
| Smiles | CC(=O)OC[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]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)COC(=O)C)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O |
| Nring | 8.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Delphinium Vestitum (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Heracleum Candicans (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Polygala Senega (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all