Verodoxin
PubChem CID: 76960910
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| Compound Synonyms | Verodoxin, Strospeside, 16-formate, MRI4T5X655, 6875-10-1, Gitaloxigenin + digitalose, UNII-MRI4T5X655, EINECS 229-976-8, Gitaloxigenin + digitalose [German], BRN 0072010, 4-18-00-02478 (Beilstein Handbook Reference), Q27284188, (3beta,5beta,16beta)-3-((6-Deoxy-3-O-methyl-D -galactopyranosyl)oxy)-14,16-dihydroxycard-20(22)-enolide 16-formate, CARD-20(22)-ENOLIDE, 3-((6-DEOXY-3-O-METHYL-D-GALACTOPYRANOSYL)OXY)-16-(FORMYLOXY)-14-HYDROXY-, (3.BETA.,5.BETA.,16.BETA.)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | O=CO[C@H]C[C@][C@][C@H]5C=CC=O)OC5))))))C)CC[C@H][C@H]6CC[C@H][C@]6C)CC[C@@H]C6)O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))OC)))O))))))))))))))))))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] formate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H46O10 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Inchi Key | XKWTVJAWBRFKLO-KZVRXWHRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | verodoxin |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=CC(=O)OC1, CO, COC, COC=O, CO[C@@H](C)OC |
| Compound Name | Verodoxin |
| Exact Mass | 578.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 578.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C31H46O10/c1-16-25(34)27(37-4)26(35)28(40-16)41-19-7-9-29(2)18(12-19)5-6-21-20(29)8-10-30(3)24(17-11-23(33)38-14-17)22(39-15-32)13-31(21,30)36/h11,15-16,18-22,24-28,34-36H,5-10,12-14H2,1-4H3/t16-,18-,19+,20+,21-,22+,24+,25+,26-,27+,28+,29+,30-,31+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC=O)O)C)C)O)OC)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Digitalis Lanata (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788185042053