Fibralactone
PubChem CID: 168338
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| Compound Synonyms | Fibralactone, 25254-84-6, (1R,2S,3S,5R,11R,12R,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, 9,7-(Epoxymethano)-4H-oxireno(6,7)naphtho(2,1-c)pyran-4,11-dione, 2-(3-furanyl)-1,2,6,6a,7,7a,9,9a,9b-decahydro-7-hydroxy-6a,9b-dimethyl-, (2alpha,6aalpha,7alpha,7aalpha,8aalpha,9beta,9aalpha,9bbeta)-, 9,7-(Epoxymethano)-4H-oxireno(6,7)naphtho(2,1-c)pyran-4,11-dione, 2-(3-furanyl)-1,2,6,6a,7,7a,8a,9,9a,9b-decahydro-7-hydroxy-6a,9b-dimethyl-, (2alpha,6aalpha,7alpha,7aalpha,8aalpha,9beta,9aalpha,9bbeta)-(-)-, (1R,2S,3S,5R,11R,12R,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, DTXSID10948106, 2-(Furan-3-yl)-7-hydroxy-6a,9b-dimethyl-1,2,6,6a,7,7a,8a,9,9a,9b-decahydro-4H-9,7-(epoxymethano)oxireno[6,7]naphtho[2,1-c]pyran-4,11-dione |
|---|---|
| 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 | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2S,3S,5R,11R,12R,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 |
| 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 |
| Inchi Key | XUFRUKAPNGPYSR-UFTRZQDCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | fibralactone |
| 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 | Fibralactone |
| 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 |
| 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 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Fibraurea Tinctoria (Plant) Rel Props:Reference:ISBN:9788185042053