(1S,2S,4S,7R,9S,12R,13S,16S)-4-(furan-3-yl)-12-hydroxy-2,16-dimethyl-13-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylsulfanyl]-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadecane-6,11-dione
PubChem CID: 102451916
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 211.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC2)CC2C1CC1CC(C)C3C(CCCCC4CCCCC4)CCC2C13 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OCCS[C@H]CC[C@@H][C@@][C@@]6O)C=O)O[C@H]5C[C@@H][C@@]9C)C[C@H]OC6=O)))ccocc5))))))))))))))C))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1OC(C2CCOC2)CC2C1CC1OC(O)C3C(SCCOC4CCCCO4)CCC2C13 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2S,4S,7R,9S,12R,13S,16S)-4-(furan-3-yl)-12-hydroxy-2,16-dimethyl-13-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylsulfanyl]-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadecane-6,11-dione |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H38O12S |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccoc2)CC2C1CC1OC(=O)C3C(SCCOC4CCCCO4)CCC2C13 |
| Inchi Key | VLSGMHUNRVEKPV-YLFXFDEASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | cordifolide |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, CO[C@@H](C)OC, CSC, coc |
| Compound Name | (1S,2S,4S,7R,9S,12R,13S,16S)-4-(furan-3-yl)-12-hydroxy-2,16-dimethyl-13-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylsulfanyl]-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadecane-6,11-dione |
| Exact Mass | 598.208 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.208 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 598.7 |
| 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/C28H38O12S/c1-26-10-15(13-5-6-36-12-13)38-23(33)14(26)9-18-27(2)17(26)3-4-19(28(27,35)25(34)40-18)41-8-7-37-24-22(32)21(31)20(30)16(11-29)39-24/h5-6,12,14-22,24,29-32,35H,3-4,7-11H2,1-2H3/t14-,15-,16+,17-,18-,19-,20+,21-,22+,24+,26+,27-,28-/m0/s1 |
| Smiles | C[C@@]12C[C@H](OC(=O)[C@@H]1C[C@H]3[C@@]4([C@H]2CC[C@@H]([C@@]4(C(=O)O3)O)SCCO[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 Tinospora Crispa (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Tinospora Sinensis (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788183602525