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CID 21573759

PubChem CID: 21573759

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Compound Synonyms Khasianine, 32449-98-2, Khasianine (Standard), CHEMBL446743, SCHEMBL3158089, HY-N2322R, HY-N2322, MFCD29049450, AKOS030528264, MS-31237, CS-0020770, (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-Dihydroxy-2-(hydroxymethyl)-6-[(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'-piperidine]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 180.0
Hydrogen Bond Donor Count 7.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)CC2)CC1
Np Classifier Class Steroidal alkaloids
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]CN6))C))))))))))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
Heavy Atom Count 51.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level C1CCC2(CC3C(CC4C3CCC3C5CCC(OC6CCC(OC7CCCCO7)CO6)CC5CCC34)O2)NC1
Classyfire Subclass Steroidal glycosides
Isotope Atom Count 0.0
Molecular Complexity 1320.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 21.0
Uniprot Id n.a.
Iupac Name (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(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'-piperidine]-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 2.1
Gsk 4 400 Rule False
Molecular Formula C39H63NO11
Scaffold Graph Node Bond Level C1=C2CC(OC3CCC(OC4CCCCO4)CO3)CCC2C2CCC3C4CC5(CCCCN5)OC4CC3C2C1
Prediction Swissadme 0.0
Inchi Key KRQDMAXNTWLTDZ-HCTICQNOSA-N
Silicos It Class Soluble
Fcsp3 0.9487179487179488
Logs -3.819
Rotatable Bond Count 5.0
Logd 3.035
Synonyms khasianine
Esol Class Moderately soluble
Functional Groups CC=C(C)C, CN[C@@](C)(C)OC, CO, CO[C@@H](C)OC
Compound Name CID 21573759
Prediction Hob Swissadme 0.0
Exact Mass 721.44
Formal Charge 0.0
Monoisotopic Mass 721.44
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 721.9
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 -5.340459800000003
Inchi InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)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)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,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[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)C)C)C)NC1
Nring 8.0
Np Classifier Biosynthetic Pathway Alkaloids, Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Pseudoalkaloids