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Lanatoside A

PubChem CID: 10819737

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Compound Synonyms Lanatoside A, Digilanide A, 17575-20-1, Adigal, Digilanid A, Lanatosid A, Lanatosid A [German], UNII-H4BU39831E, H4BU39831E, NSC 7532, EINECS 241-544-0, LANATOSIDE A [MI], BRN 0078336, NSC-7532, Digitoxigenin + 2 digitoxose + acetyl-digilanidobose, Digitoxigenin + 2 digitoxose + acetyl-digilanidobose [German], 3-((O-beta-D-Glucopyranosyl-(1-4)-O-3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxycard-20(22)-enolide (3beta,5beta)-, (3.BETA.,5.BETA.)-3-((O-.BETA.-D-GLUCOPYRANOSYL-(1->4)-O-3-O-ACETYL-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXYCARD-20(22)-ENOLIDE, CARD-20(22)-ENOLIDE, 3-((O-.BETA.-D-GLUCOPYRANOSYL-(1->4)-O-3-O-ACETYL-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXY-, (3.BETA.,5.BETA.)-, Card-20(22)-enolide, 3-((O-beta-D-glucopyranosyl-(1-4)-O-3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-, DTXCID603196, CHEMBL3391717, YFGQJKBUXPKSAW-YSTAXILLSA-N, FL137799, Q27279629, (3BETA,5BETA)-3-((O-BETA-D-GLUCOPYRANOSYL-(1->4)-O-3-O-ACETYL-2,6-DIDEOXY-BETA-D-RIBO-HEXOPYRANOSYL-(1->4)-O-2,6-DIDEOXY-BETA-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-BETA-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXYCARD-20(22)-ENOLIDE, 241-544-0, CARD-20(22)-ENOLIDE, 3-((O-BETA-D-GLUCOPYRANOSYL-(1->4)-O-3-O-ACETYL-2,6-DIDEOXY-BETA-D-RIBO-HEXOPYRANOSYL-(1->4)-O-2,6-DIDEOXY-BETA-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-BETA-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXY-, (3BETA,5BETA)-, Card-20(22)-enolide, 3-((O-beta-D-glucopyranosyl-(1-4)-O-3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-(9CI)
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 268.0
Hydrogen Bond Donor Count 7.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCC(CC8CCCCC8)CC7)CC6)CC5)CC4CCC23)C1
Np Classifier Class Cardenolides
Deep Smiles OC[C@H]O[C@@H]O[C@@H][C@@H]C)O[C@H]C[C@@H]6OC=O)C)))))O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C)))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 68.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CC4CCC23)CO1
Classyfire Subclass Steroid lactones
Isotope Atom Count 0.0
Molecular Complexity 1840.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 25.0
Uniprot Id Q16236, P84022, O75496, Q99700, Q9NUW8, Q06710, O75874, n.a., P10275
Iupac Name [(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-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-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Target Id NPT1283
Xlogp 1.8
Gsk 4 400 Rule False
Molecular Formula C49H76O19
Scaffold Graph Node Bond Level O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CC4CCC23)CO1
Prediction Swissadme 0.0
Inchi Key YFGQJKBUXPKSAW-YSTAXILLSA-N
Fcsp3 0.9183673469387756
Logs -4.16
Rotatable Bond Count 12.0
Logd 3.093
Synonyms lanatoside a
Functional Groups CC(=O)OC, CC1=CC(=O)OC1, CO, CO[C@@H](C)OC, C[C@H](OC)OC
Compound Name Lanatoside A
Prediction Hob Swissadme 0.0
Exact Mass 968.498
Formal Charge 0.0
Monoisotopic Mass 968.498
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 969.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 25.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -5.8314936000000035
Inchi InChI=1S/C49H76O19/c1-22-43(66-38-18-33(53)44(23(2)61-38)67-39-19-34(63-25(4)51)45(24(3)62-39)68-46-42(57)41(56)40(55)35(20-50)65-46)32(52)17-37(60-22)64-28-9-12-47(5)27(16-28)7-8-31-30(47)10-13-48(6)29(11-14-49(31,48)58)26-15-36(54)59-21-26/h15,22-24,27-35,37-46,50,52-53,55-58H,7-14,16-21H2,1-6H3/t22-,23-,24-,27-,28+,29-,30+,31-,32+,33+,34+,35-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48-,49+/m1/s1
Smiles C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC(=O)C)O
Nring 9.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Steroids

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