Teucvidin
PubChem CID: 185749
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| Compound Synonyms | TEUCVIDIN, 53625-15-3, NSC 258599, 496QA4J8V9, UNII-496QA4J8V9, Spiro(furan-3(2H),6'-(6H)naphtho(1,8-bc)furan)-2,2'(4'H)-dione, 5-(3-furanyl)-3',4,5,5',5'a,7',8',8'a-octahydro-7'-methyl-, 5'aR-(5'aalpha,6'alpha(S*),7'alpha,8'aalpha))-, (1R,5'S,8R,9R,10R)-5'-(furan-3-yl)-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodec-4(12)-ene-9,3'-oxolane]-2',3-dione, NSC-258599, (1R,5'S,8R,9R,10R)-5'-(furan-3-yl)-10-methylspiro(2-oxatricyclo(6.3.1.04,12)dodec-4(12)-ene-9,3'-oxolane)-2',3-dione, (3R,5S,5'aR)-5-(3-Furyl)-3',4,5,5',5'aalpha,7',8',8'aalpha-octahydro-7'alpha-methylspiro[furan-3(2H),6'-[6H]naphtho[1,8-bc]furan]-2,2'(4'H)-dione, CHEMBL4635501, HY-N2525, AKOS040760787, AC-34751, DA-58454, CS-0022796, NS00093850 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3(CC(C4CCCC4)CC3C)C3CCCC1C23 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | O=CO[C@H]C=C5CCC[C@H]6[C@][C@@H]C%10)C))C[C@H]OC5=O)))ccocc5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1OC2CCC3(CC(C4CCOC4)OC3O)C3CCCC1C23 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 638.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,5'S,8R,9R,10R)-5'-(furan-3-yl)-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodec-4(12)-ene-9,3'-oxolane]-2',3-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H20O5 |
| Scaffold Graph Node Bond Level | O=C1OC2CCC3(CC(c4ccoc4)OC3=O)C3CCCC1=C23 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XJRMFKRYVTYFPN-BUQKYKDUSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5789473684210527 |
| Logs | -3.999 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.367 |
| Synonyms | teucvidin |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)COC1=O, COC(C)=O, coc |
| Compound Name | Teucvidin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 328.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.425623466666668 |
| Inchi | InChI=1S/C19H20O5/c1-10-7-14-16-12(17(20)23-14)3-2-4-13(16)19(10)8-15(24-18(19)21)11-5-6-22-9-11/h5-6,9-10,13-15H,2-4,7-8H2,1H3/t10-,13-,14-,15+,19-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2C3=C(CCC[C@H]3[C@@]14C[C@H](OC4=O)C5=COC=C5)C(=O)O2 |
| Nring | 5.0 |
| 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 Croton Caudatus (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Desmodium Pulchellum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Teucrium Quadrifarium (Plant) Rel Props:Reference:ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Teucrium Viscidum (Plant) Rel Props:Reference:ISBN:9788185042145