Fibraurinoside
PubChem CID: 44445724
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| Compound Synonyms | fibraurinoside, CHEMBL399731, (1S,2S,3S,5R,11R,12S,13S,15S)-5-(furan-3-yl)-3,11-dimethyl-12-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-6,14,16-trioxapentacyclo(10.3.2.02,11.03,8.013,15)heptadec-8-ene-7,17-dione, (1S,2S,3S,5R,11R,12S,13S,15S)-5-(furan-3-yl)-3,11-dimethyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadec-8-ene-7,17-dione, 102907-32-4, BDBM50226667 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 178.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC2)CC2C1CCC1C2C2CC(C)C1(CC1CCCCC1)C1CC21 |
| Np Classifier Class | Colensane and Clerodane diterpenoids, Limonoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@]C=O)O[C@H][C@H][C@@H]6O3)))[C@@H][C@@]6C)CC=C[C@@]6C)C[C@@H]OC6=O)))ccocc5))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1OC(C2CCOC2)CC2C1CCC1C2C2OC(O)C1(OC1CCCCO1)C1OC21 |
| Classyfire Subclass | Fatty acyl glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Uniprot Id | P08684 |
| Iupac Name | (1S,2S,3S,5R,11R,12S,13S,15S)-5-(furan-3-yl)-3,11-dimethyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadec-8-ene-7,17-dione |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H30O12 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccoc2)CC2C1=CCC1C2C2OC(=O)C1(OC1CCCCO1)C1OC21 |
| Inchi Key | PPILOQQTEQXAMT-HSWSLHEESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | fibraurinoside |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C(=O)OC, CO, COC(C)=O, CO[C@@H](C)OC, C[C@H]1O[C@H]1C, coc |
| Compound Name | Fibraurinoside |
| Exact Mass | 534.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 534.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C26H30O12/c1-24-7-12(10-4-6-33-9-10)34-21(31)11(24)3-5-25(2)19(24)17-18-20(36-18)26(25,23(32)37-17)38-22-16(30)15(29)14(28)13(8-27)35-22/h3-4,6,9,12-20,22,27-30H,5,7-8H2,1-2H3/t12-,13-,14-,15+,16-,17-,18+,19+,20+,22+,24-,25-,26+/m1/s1 |
| Smiles | C[C@@]12CC=C3C(=O)O[C@H](C[C@]3([C@@H]1[C@H]4[C@H]5[C@@H]([C@@]2(C(=O)O4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O5)C)C7=COC=C7 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids, Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Fibraurea Tinctoria (Plant) Rel Props:Source_db:npass_chem_all