Vallarosolanoside
PubChem CID: 73759882
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| Compound Synonyms | Vallarosolanoside, Oleandrigenin, 3-alpha-L-vallaropyranoside, 4420-67-1, Card-20(22)-enolide, 16-(acetyloxy)-3-((6-deoxy-3-O-methyl-alpha-L-altropyranosyl)oxy)-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 | CO[C@@H][C@@H]O)CO[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))OC=O)C))))))C)))))))))C))))))O[C@H][C@@H]6O))C |
| Heavy Atom Count | 42.0 |
| 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 | 1110.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(3R,4S,5S,6S)-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] acetate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H48O10 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Inchi Key | UZQOZJNEDXAJEZ-XYYGETGCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | oleandrigenin-α-l-vallaropyranoside(vallarosolanoside), vallarosolanoside |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC1=CC(=O)OC1, CO, COC, COC(C)OC |
| Compound Name | Vallarosolanoside |
| Exact Mass | 592.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 592.7 |
| 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/C32H48O10/c1-16-26(35)28(38-5)27(36)29(40-16)42-20-8-10-30(3)19(13-20)6-7-22-21(30)9-11-31(4)25(18-12-24(34)39-15-18)23(41-17(2)33)14-32(22,31)37/h12,16,19-23,25-29,35-37H,6-11,13-15H2,1-5H3/t16-,19+,20-,21-,22+,23-,25-,26-,27+,28-,29?,30-,31+,32-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@@H]([C@H](C(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)C)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 Vallaris Solanacea (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172361150; ISBN:9788185042053