Teucrin A
PubChem CID: 159529
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Teucrin A, 12798-51-5, D9TAG4C3XL, (1R,5'S,8S,9S,10S,11S)-5'-(furan-3-yl)-11-hydroxy-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodec-4(12)-ene-9,3'-oxolane]-2',3-dione, (5aS-(5'aalpha,6'beta(R*),7'beta,8'beta,8'aalpha))-5-(3-Furanyl)-3',4,5,5',5'a,7',8',8'a-octahydro-8'-hydroxy-7'-methylspiro(furan-3(2H),6'-(6H)naphtho(1,8-bc)furan)-2,2'(4'H)-dione, 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-8'-hydroxy-7'-methyl-, (3S,5S,5'aS,7'S,8'S,8'aR)-, 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-8'-hydroxy-7'-methyl-, (5aS-(5'aalpha,6'beta(R*),7'beta,8'beta,8'aalpha))-, (1R,5'S,8S,9S,10S,11S)-5'-(furan-3-yl)-11-hydroxy-10-methylspiro(2-oxatricyclo(6.3.1.04,12)dodec-4(12)-ene-9,3'-oxolane)-2',3-dione, UNII-D9TAG4C3XL, 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-8'-hydroxy-7'-methyl-,(3S,5S,5'aS,7'S,8'S,8'aR)-, DTXSID50926049, CHEBI:231305, AKOS040736055, NCGC00385790-01, NS00093847, (1R,5'S,8S,9S,10S,11S)-5'-(uran-3-yl)-11-hydroxy-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodec-4(12)-ene-9,3'-oxolane]-2',3-dione, 5'-(Furan-3-yl)-8-hydroxy-7-methyl-3,5,5a,7,8,8a-hexahydrospiro[naphtho[1,8-bc]furan-6,3'-oxolane]-2,2'(4H)-dione, NCGC00385790-01_C19H20O6_(3S,5S,5a'S,7'S,8'S,8a'R)-5-(3-Furyl)-8'-hydroxy-7'-methyl-3',4,5,5',5a',7',8',8a'-octahydrospiro[furan-3,6'-naphtho[1,8-bc]furan]-2,2'(4'H)-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 86.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC3(CC(C4CCCC4)CC3C)C3CCCC1C23 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | O[C@@H][C@@H]OC=O)C=C5[C@@H][C@][C@@H]9C))C[C@H]OC5=O)))ccocc5))))))))CCC6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1OC2CCC3(CC(C4CCOC4)OC3O)C3CCCC1C23 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,5'S,8S,9S,10S,11S)-5'-(furan-3-yl)-11-hydroxy-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 | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H20O6 |
| Scaffold Graph Node Bond Level | O=C1OC2CCC3(CC(c4ccoc4)OC3=O)C3CCCC1=C23 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AONLJCCUYGGOSW-PJERILTQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5789473684210527 |
| Logs | -3.709 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.59 |
| Synonyms | teucrin a |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)COC1=O, CO, COC(C)=O, coc |
| Compound Name | Teucrin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 344.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.901250600000001 |
| Inchi | InChI=1S/C19H20O6/c1-9-15(20)16-14-11(17(21)25-16)3-2-4-12(14)19(9)7-13(24-18(19)22)10-5-6-23-8-10/h5-6,8-9,12-13,15-16,20H,2-4,7H2,1H3/t9-,12+,13+,15+,16-,19-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@H]2C3=C(CCC[C@@H]3[C@@]14C[C@H](OC4=O)C5=COC=C5)C(=O)O2)O |
| 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 Dichrocephala Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Teucrium Chamaedrys (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15204541