Borapetoside C
PubChem CID: 15934414
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| Compound Synonyms | borapetoside C, Tinocrisposide, methyl (2S,4aR,6R,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate, methyl (2S,4aR,6R,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-6-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,2,4a,5,6,9,10,10a-octahydrobenzo(f)isochromene-7-carboxylate, SCHEMBL226074, CHEMBL1097581, (5a,8a,12S)-6a-(b-D-Glucopyranosyloxy)-17-oxo-12,17:15,16-diepoxycleroda-3,13(16),14-triene-19-Oate methyl ester, (5a,8a,12S)-6a-(b-D-Glucopyranosyloxy)-17-oxo-12,17:15,16-diepoxycleroda-3,13(16),14-triene-19-Oic acid methyl ester, (5alpha,8alpha,12S)-6alpha-(beta-D-Glucopyranosyloxy)-17-oxo-12,17:15,16-diepoxycleroda-3,13(16),14-triene-19-Oate methyl ester |
|---|---|
| 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)CC2C1CC(CC1CCCCC1)C1CCCCC12 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]C[C@H]C=O)O[C@@H]C[C@]6[C@H][C@]%10C)C=CCC6)))C=O)OC))))))C)))ccocc5))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OC(C2CCOC2)CC2C1CC(OC1CCCCO1)C1CCCCC12 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 953.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (2S,4aR,6R,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H36O11 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccoc2)CC2C1CC(OC1CCCCO1)C1C=CCCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RBPCODNTTHTSFN-ZDMQDBCMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7037037037037037 |
| Logs | -3.855 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.256 |
| Synonyms | borapetoside c, tinocrisposide |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C(=O)OC, CO, COC(C)=O, CO[C@@H](C)OC, coc |
| Compound Name | Borapetoside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 536.6 |
| 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 |
| Esol | -3.6493272210526344 |
| Inchi | InChI=1S/C27H36O11/c1-26-10-16(13-7-8-35-12-13)36-24(33)15(26)9-19(27(2)14(23(32)34-3)5-4-6-18(26)27)38-25-22(31)21(30)20(29)17(11-28)37-25/h5,7-8,12,15-22,25,28-31H,4,6,9-11H2,1-3H3/t15-,16-,17+,18-,19+,20+,21-,22+,25-,26+,27-/m0/s1 |
| Smiles | C[C@@]12C[C@H](OC(=O)[C@@H]1C[C@H]([C@@]3([C@H]2CCC=C3C(=O)OC)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=COC=C5 |
| Nring | 5.0 |
| 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 Thalictrum Microgynum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tinospora Crispa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all