Fibleucinoside
PubChem CID: 44445725
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| Compound Synonyms | fibleucinoside, CHEMBL399973, (1R,2S,3S,5R,11R,12R)-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-dioxatetracyclo(10.2.2.02,11.03,8)hexadeca-8,15-diene-7,13-dione, (1R,2S,3S,5R,11R,12R)-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-dioxatetracyclo[10.2.2.02,11.03,8]hexadeca-8,15-diene-7,13-dione, 102926-02-3, BDBM50226673 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC2)CC2C1CCC1C2C2CCC1(CC1CCCCC1)C(C)C2 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@]C=C[C@@H]OC6=O)))[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 | 37.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1OC(C2CCOC2)CC2C1CCC1C2C2CCC1(OC1CCCCO1)C(O)O2 |
| Classyfire Subclass | Fatty acyl glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | P08684 |
| Iupac Name | (1R,2S,3S,5R,11R,12R)-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-dioxatetracyclo[10.2.2.02,11.03,8]hexadeca-8,15-diene-7,13-dione |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H30O11 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccoc2)CC2C1=CCC1C2C2C=CC1(OC1CCCCO1)C(=O)O2 |
| Inchi Key | CLMFOKCFOQCBFM-MDETZSQFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | fibleucinoside |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C(=O)OC, CC=CC, CO, COC(C)=O, CO[C@@H](C)OC, coc |
| Compound Name | Fibleucinoside |
| Exact Mass | 518.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 518.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C26H30O11/c1-24-9-15(12-5-8-33-11-12)34-21(31)13(24)3-6-25(2)20(24)14-4-7-26(25,23(32)36-14)37-22-19(30)18(29)17(28)16(10-27)35-22/h3-5,7-8,11,14-20,22,27-30H,6,9-10H2,1-2H3/t14-,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]4C=C[C@@]2(C(=O)O4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C6=COC=C6 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Fibraurea Tinctoria (Plant) Rel Props:Source_db:npass_chem_all