Teuquadrin B
PubChem CID: 158803
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| Compound Synonyms | Teuquadrin B, 152273-11-5, Spiro(furan-3(2H),6'-(6H)naphtho(1,8-bc)furan)-2,2'(2'aH)-dione, 8'b-((acetyloxy)methyl)-5-(3-furanyl)decahydro-7'-methyl-, (2'aR-(2'aalpha,5'aalpha,6'beta(S*),7'beta,8'aalpha,8'bbeta))-, DTXSID20934459, [(12S)-5'-(furan-3-yl)-10-methyl-2',3-dioxospiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,3'-oxolane]-12-yl]methyl acetate, [5'-(Furan-3-yl)-7-methyl-2,2'-dioxooctahydrospiro[naphtho[1,8-bc]furan-6,3'-oxolan]-8b(7H)-yl]methyl acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 92.0 |
| 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 | CC=O)OC[C@@]COC=O)C5CCCC9CCC%11)C))CCOC5=O)))ccocc5 |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1OC2CCC3(CC(C4CCOC4)OC3O)C3CCCC1C23 |
| Classyfire Subclass | Tricarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 735.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(12S)-5'-(furan-3-yl)-10-methyl-2',3-dioxospiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,3'-oxolane]-12-yl]methyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H26O7 |
| Scaffold Graph Node Bond Level | O=C1OC2CCC3(CC(c4ccoc4)OC3=O)C3CCCC1C23 |
| Inchi Key | JDOMQBSSCDNCMN-LUHFWGALSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | teuquadrin b |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O, coc |
| Compound Name | Teuquadrin B |
| Exact Mass | 402.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 402.4 |
| 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/C22H26O7/c1-12-8-18-22(11-27-13(2)23)15(19(24)29-18)4-3-5-17(22)21(12)9-16(28-20(21)25)14-6-7-26-10-14/h6-7,10,12,15-18H,3-5,8-9,11H2,1-2H3/t12?,15?,16?,17?,18?,21?,22-/m1/s1 |
| Smiles | CC1CC2[C@@]3(C(CCCC3C14CC(OC4=O)C5=COC=C5)C(=O)O2)COC(=O)C |
| 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 Quadrifarium (Plant) Rel Props:Reference:ISBN:9788185042145