2-[[(1R,4R,5S,23R,25R,26R,32R)-10,11,12,15,16,17,32,35,36,40,40-undecahydroxy-2,7,20,28,31-pentaoxo-3,6,21,24,27,33-hexaoxaoctacyclo[30.7.1.01,29.04,23.05,26.08,13.014,19.034,39]tetraconta-8,10,12,14,16,18,29,34(39),35,37-decaen-25-yl]oxymethyl]prop-2-enenitrile
PubChem CID: 102268766
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 396.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C(C)CC3CCC4CCC(C)C5CCCCC5C5CCCCC5C(C)CC3C4CC(C)C23CC1CC1CCCCC13 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | N#CC=C)CO[C@@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@@H][C@H]%18OC=O)C=CC=O)[C@]C[C@@]6C=O)O[C@H]%27%13)))cccccc6O%10))O))O))))))O)O))O)))))))))))ccO)cc6O))O)))))))O))O |
| Heavy Atom Count | 62.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1CC2C(O)OC3COC4COC(O)C5CCCCC5C5CCCCC5C(O)OC3C4OC(O)C23CC1OC1CCCCC13 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2000.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 2-[[(1R,4R,5S,23R,25R,26R,32R)-10,11,12,15,16,17,32,35,36,40,40-undecahydroxy-2,7,20,28,31-pentaoxo-3,6,21,24,27,33-hexaoxaoctacyclo[30.7.1.01,29.04,23.05,26.08,13.014,19.034,39]tetraconta-8,10,12,14,16,18,29,34(39),35,37-decaen-25-yl]oxymethyl]prop-2-enenitrile |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H27NO23 |
| Scaffold Graph Node Bond Level | O=C1OC2COC3COC(=O)c4ccccc4-c4ccccc4C(=O)OC2C3OC(=O)C23CC(Oc4ccccc42)C(=O)C=C13 |
| Inchi Key | UTVUIUAPYRVGKD-BUFTYWOLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | aleurinin a |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C#N, COC(C)=O, CO[C@@H](C)OC, cC(=O)OC, cO, cO[C@@]1(O)C(=O)C=C(C(=O)OC)CC1(O)O |
| Compound Name | 2-[[(1R,4R,5S,23R,25R,26R,32R)-10,11,12,15,16,17,32,35,36,40,40-undecahydroxy-2,7,20,28,31-pentaoxo-3,6,21,24,27,33-hexaoxaoctacyclo[30.7.1.01,29.04,23.05,26.08,13.014,19.034,39]tetraconta-8,10,12,14,16,18,29,34(39),35,37-decaen-25-yl]oxymethyl]prop-2-enenitrile |
| Exact Mass | 865.097 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 865.097 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 865.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C38H27NO23/c1-10(7-39)8-57-34-30-29-28(61-35(52)36-13-2-3-15(40)24(46)27(13)62-37(53,38(36,54)55)19(43)6-14(36)33(51)60-30)18(58-34)9-56-31(49)11-4-16(41)22(44)25(47)20(11)21-12(32(50)59-29)5-17(42)23(45)26(21)48/h2-6,18,28-30,34,40-42,44-48,53-55H,1,8-9H2/t18-,28-,29+,30-,34-,36+,37+/m1/s1 |
| Smiles | C=C(CO[C@H]1[C@H]2[C@@H]3[C@@H]([C@H](O1)COC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)[C@@]67C8=C(C(=C(C=C8)O)O)O[C@](C6(O)O)(C(=O)C=C7C(=O)O2)O)C#N |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Vernicia Fordii (Plant) Rel Props:Reference:ISBN:9788185042145