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Neritaloside

PubChem CID: 44566654

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Compound Synonyms Neritaloside, 465-13-4, 16-Acetylstrospeside, Strospeside, 16-acetate, Card-20(22)-enolide, 16-(acetyloxy)-3-((6-deoxy-3-O-methyl-beta-D-galactopyranosyl)oxy)-14-hydroxy-, (3-beta,5-beta,16-beta)-, [(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] acetate, ((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) acetate, CHEMBL510771, DTXSID401318018, HY-N3193, AKOS040744771, FS-9899, DA-56112, CS-0023547, NS00093821, Strospeside, 16-acetate (6CI,7CI,8CI), (3,5,16)-16-(Acetyloxy)-3-[(6-deoxy-3-O-methyl--D-galactopyranosyl)oxy]-14-hydroxycard-20(22)-enolide
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)[C@H]O[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 cmaup_ingredients;imppat_phytochem;npass_chem_all;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] acetate
Prediction Hob 0.0
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
Prediction Swissadme 0.0
Inchi Key UZQOZJNEDXAJEZ-VZJXLKLWSA-N
Silicos It Class Soluble
Fcsp3 0.875
Logs -4.233
Rotatable Bond Count 6.0
Logd 3.269
Synonyms 16-ac-strospeside, 16-acetylstrospeside, neritaloside
Esol Class Moderately soluble
Functional Groups CC(=O)OC, CC1=CC(=O)OC1, CO, COC, CO[C@@H](C)OC
Compound Name Neritaloside
Prediction Hob Swissadme 0.0
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
Esol -4.353701200000002
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+/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)C)O)C)C)O)OC)O
Nring 6.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Steroids

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