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Fibraurin

PubChem CID: 21626387

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Compound Synonyms Fibraurin, (1S,2S,3S,5R,11R,12S,13S,15S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-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)-12-hydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo(10.3.2.02,11.03,8.013,15)heptadec-8-ene-7,17-dione, CHEMBL485387
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 98.5
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C2CCCC2)CC2C1CCC1C3C(C)CC(C4CC43)C21
Np Classifier Class Colensane and Clerodane diterpenoids
Deep Smiles O=CO[C@H]C[C@@]C6=CC[C@@][C@H]6[C@@H]OC=O)[C@@]6O)[C@@H][C@H]6O3))))))))C)))))C)))ccocc5
Heavy Atom Count 27.0
Classyfire Class Naphthopyrans
Scaffold Graph Node Level OC1OC(C2CCOC2)CC2C1CCC1C3C(O)OC(C4OC43)C21
Isotope Atom Count 0.0
Molecular Complexity 791.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name (1S,2S,3S,5R,11R,12S,13S,15S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadec-8-ene-7,17-dione
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 1.4
Gsk 4 400 Rule True
Molecular Formula C20H20O7
Scaffold Graph Node Bond Level O=C1OC(c2ccoc2)CC2C1=CCC1C3C(=O)OC(C4OC43)C21
Prediction Swissadme 1.0
Inchi Key XUFRUKAPNGPYSR-TZGNGTQESA-N
Silicos It Class Soluble
Fcsp3 0.6
Logs -4.264
Rotatable Bond Count 1.0
Logd 2.027
Synonyms fibraurin
Esol Class Soluble
Functional Groups CC=C(C)C(=O)OC, CO, COC(C)=O, C[C@H]1O[C@H]1C, coc
Compound Name Fibraurin
Prediction Hob Swissadme 1.0
Exact Mass 372.121
Formal Charge 0.0
Monoisotopic Mass 372.121
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 372.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.0954496370370377
Inchi InChI=1S/C20H20O7/c1-18-7-11(9-4-6-24-8-9)25-16(21)10(18)3-5-19(2)14(18)12-13-15(26-13)20(19,23)17(22)27-12/h3-4,6,8,11-15,23H,5,7H2,1-2H3/t11-,12-,13+,14+,15+,18-,19-,20+/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)O5)C)C6=COC=C6
Nring 7.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Diterpenoids