Teupolin I
PubChem CID: 156030
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| Compound Synonyms | Teupolin I, PRM5TME9W5, 72948-20-0, 12-Ept teuscordonin, Teucjaponin B, UNII-PRM5TME9W5, Teucjaponin B (Teupolin I), DTXSID40993720, Dispiro(furan-3(2H),1'(5'H)-naphthalene-5',2''-oxiran)-2-one,4'a-((acetyloxy)methyl)-5-(3-furanyl)decahydro-4'-hydroxy-2'-methyl-, (1'R,2'R,2''R,4'S,4'aR,5S,8'aS)-, AO-222/41148803, [5''-(Furan-3-yl)-8'-hydroxy-6'-methyl-2''-oxohexahydrodispiro[oxirane-2,1'-naphthalene-5',3''-oxolan]-8'a(6'H)-yl]methyl acetate, Dispiro[furan-3(2H),1'(5'H)-naphthalene-5',2''-oxiran]-2-one, 4'a-[(acetyloxy)methyl]-5-(3-furanyl)decahydro-4'-hydroxy-2'-methyl-, (1'R,2'R,2''R,4'S,4'aR,5S,8'aS)-, Dispiro[furan-3(2H),1'(5'H)-naphthalene-5',2''-oxiran]-2-one, 4'a-[(acetyloxy)methyl]-5-(3-furanyl)decahydro-4'-hydroxy-2'-methyl-, [1'R-[1'alpha(S*),2'alpha,4'alpha,4'aalpha,5'alpha,8'abeta]]- |
|---|---|
| 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)CC12CCCC1C2CCCC12CC2 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | CC=O)OC[C@@][C@@H]O)C[C@H][C@@][C@H]6CCC[C@]%10CO3)))))))C[C@H]OC5=O)))ccocc5))))))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1OC(C2CCOC2)CC12CCCC1C2CCCC12CO2 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 709.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H28O7 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccoc2)CC12CCCC1C2CCCC12CO2 |
| Inchi Key | LOZYVHYKXUKJDA-UYUQIPAXSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | teupolin i |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, C[C@@]1(C)CO1, coc |
| Compound Name | Teupolin I |
| Exact Mass | 404.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H28O7/c1-13-8-18(24)22(12-27-14(2)23)17(4-3-6-20(22)11-28-20)21(13)9-16(29-19(21)25)15-5-7-26-10-15/h5,7,10,13,16-18,24H,3-4,6,8-9,11-12H2,1-2H3/t13-,16+,17-,18+,20+,21-,22+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]13C[C@H](OC3=O)C4=COC=C4)CCC[C@]25CO5)COC(=O)C)O |
| 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 Teucrium Polium (Plant) Rel Props:Reference:ISBN:9788185042114