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Aculeatiside A

PubChem CID: 159012

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Compound Synonyms Aculeatiside A, 86848-73-9, beta-D-Glucopyranoside, (3beta,22alpha,25S)-22,25-epoxy-26-(beta-D-glucopyranosyloxy)furost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-4))-
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 335.0
Hydrogen Bond Donor Count 12.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CCC2CCC3(C2)CC2CC4C(CCC5C6CCC(CC7CCC(CC8CCCCC8)CC7CC7CCCCC7)CC6CCC54)C2C3)CC1
Np Classifier Class Furostane steroids
Deep Smiles OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@@]O5)C)CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O
Heavy Atom Count 73.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level C1CCC(OCC2CCC3(CC4C(CC5C4CCC4C6CCC(OC7OCC(OC8CCCCO8)CC7OC7CCCCO7)CC6CCC45)O3)O2)OC1
Classyfire Subclass Steroidal glycosides
Isotope Atom Count 0.0
Molecular Complexity 1970.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 31.0
Iupac Name (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-5'-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp -1.5
Gsk 4 400 Rule False
Molecular Formula C51H82O22
Scaffold Graph Node Bond Level C1=C2CC(OC3OCC(OC4CCCCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCC(COC6CCCCO6)O5)OC4CC3C2C1
Prediction Swissadme 0.0
Inchi Key CAQVTBKPDXKPJU-DXFNOYLOSA-N
Fcsp3 0.9607843137254902
Logs -3.349
Rotatable Bond Count 11.0
Logd 1.489
Synonyms aculeatiside a
Functional Groups CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC, C[C@](C)(OC)OC
Compound Name Aculeatiside A
Prediction Hob Swissadme 0.0
Exact Mass 1046.53
Formal Charge 0.0
Monoisotopic Mass 1046.53
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 1047.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 31.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -4.667909000000003
Inchi InChI=1S/C51H82O22/c1-20-31-28(72-51(20)14-13-48(4,73-51)19-64-44-38(60)37(59)34(56)29(17-52)68-44)16-27-25-8-7-23-15-24(9-11-49(23,5)26(25)10-12-50(27,31)6)67-47-43(71-46-40(62)36(58)33(55)22(3)66-46)41(63)42(30(18-53)69-47)70-45-39(61)35(57)32(54)21(2)65-45/h7,20-22,24-47,52-63H,8-19H2,1-6H3/t20-,21-,22-,24-,25+,26-,27-,28-,29+,30+,31-,32-,33-,34+,35+,36+,37-,38+,39+,40+,41-,42+,43+,44+,45-,46-,47+,48-,49-,50-,51-/m0/s1
Smiles C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@]19CC[C@@](O9)(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Nring 10.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Steroids

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