Quinovin
PubChem CID: 11411086
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| Compound Synonyms | Quinovin, 107870-05-3, Chinovin, Quinovin [MI], Quinova-bitter, UNII-5655DJH94B, 5655DJH94B, Quivin, 3-O-(beta-D-Quinovopyranosyl)quinovic acid, (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid, Quinovic acid 3-O-, A-D-quinovopyranoside, URS-12-ENE-27,28-dioic acid, 3-((6-deoxy-beta-D-glucopyranosyl)oxy)-, (3beta)-, 3-O-(.BETA.-D-QUINOVOPYRANOSYL)QUINOVIC ACID, 53516-73-7, URS-12-ENE-27,28-DIOIC ACID, 3-((6-DEOXY-.BETA.-D-GLUCOPYRANOSYL)OXY)-, (3.BETA.)-, (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid, HY-N1528, AKOS032948561, DA-77302, FS-10116, CS-0017077, Cinchonaglycoside A, >=95% (LC/MS-ELSD), Q27261375 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 |
| Np Classifier Class | Ursane and Taraxastane triterpenoids |
| Deep Smiles | C[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@]6CC[C@@][C@H]6[C@@H]C)[C@H]C)CC6)))))C=O)O)))))C=O)O)))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H56O9 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCCCO4)CCC3C2C1 |
| Inchi Key | PUOQHFWXBKTHST-DLCGLXBKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | quinovin |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO, CO[C@@H](C)OC |
| Compound Name | Quinovin |
| Exact Mass | 632.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.392 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 632.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H56O9/c1-18-10-15-35(30(40)41)16-17-36(31(42)43)21(25(35)19(18)2)8-9-23-33(6)13-12-24(32(4,5)22(33)11-14-34(23,36)7)45-29-28(39)27(38)26(37)20(3)44-29/h8,18-20,22-29,37-39H,9-17H2,1-7H3,(H,40,41)(H,42,43)/t18-,19+,20-,22+,23-,24+,25+,26-,27+,28-,29+,33+,34-,35+,36-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)O)O)C)C)[C@@H]2[C@H]1C)C(=O)O)C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cinchona Calisaya (Plant) Rel Props:Reference:ISBN:9788185042053