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Prosapogenin A

PubChem CID: 11061578

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Compound Synonyms Prosapogenin A, 19057-67-1, Progenin III, 220IAS5QO7, Saponin Ta, (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol, Lilioglycoside D, Paris saponin V, (25R)-3beta-(2-O-alpha-L-Rhamnopyranosyl-beta-D-glucopyranosyloxy)spirosta-5-ene, (2S,3R,4R,5R,6S)-2-(((2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(((4S,5'R,6aR,6bS,8aS,8bR,9S,10R,11aS,12aS,12bS)-5',6a,8a,9-tetramethyl-1,3,3',4,4',5,5',6,6a,6b,6',7,8,8a,8b,9,11a,12,12a,12b-icosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-4-yl)oxy)tetrahydro-2H-pyran-3-yl)oxy)-6-methyltetrahydro-2H-pyran-3,4,5-triol, parissaponinV, MFCD16294846, PARIS V, 17-DEOXYPARIS VI, UNII-220IAS5QO7, CHEMBL395415, DTXSID90940623, CHEBI:196988, HDXIQHTUNGFJIC-FOAHKCLGSA-N, HY-N6940, AKOS030530339, FP74274, beta-Glucopyranoside, (3beta,25R)-spirost-5-en-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-, DA-66942, MS-31243, CS-0027934, DIOSGENIN 3-O-.ALPHA.-L-RHAMNOPYRANOSYL-(1->2)-.BETA.-D-GLUCOPYRANOSIDE, .BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,25R)-SPIROST-5-EN-3-YL 2-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 177.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CC6(CCCCC6)CC5CC34)C2)CC1
Np Classifier Class Spirostane 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@H]CO6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O
Heavy Atom Count 51.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1
Classyfire Subclass Steroidal glycosides
Isotope Atom Count 0.0
Molecular Complexity 1310.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 21.0
Iupac Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-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 3.0
Gsk 4 400 Rule False
Molecular Formula C39H62O12
Scaffold Graph Node Bond Level C1=C2CC(OC3OCCCC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1
Prediction Swissadme 0.0
Inchi Key HDXIQHTUNGFJIC-FOAHKCLGSA-N
Silicos It Class Soluble
Fcsp3 0.9487179487179488
Logs -4.281
Rotatable Bond Count 5.0
Logd 3.276
Synonyms diosgenin-3-o-alpha-l-rhamnopyranosyl-(1-&gt, 2)-beta-d-glucopyranoside, prosapogenin a, prosapogenin-a
Esol Class Moderately soluble
Functional Groups CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@@](C)(C)OC, CO[C@H](C)OC
Compound Name Prosapogenin A
Prediction Hob Swissadme 0.0
Exact Mass 722.424
Formal Charge 0.0
Monoisotopic Mass 722.424
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 722.9
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 21.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -5.869460600000004
Inchi InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)30(42)27(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26+,27-,28+,29+,30-,31-,32+,33-,34-,35+,36-,37+,38+,39-/m1/s1
Smiles C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)OC1
Nring 8.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Steroids