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Jurubine

PubChem CID: 52931419

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Compound Synonyms Jurubine, 3beta-amino-26-O-[beta-D-glucopyranosyl]-25R-furostan-22alpha,26-diol, CHEBI:169096, LMST01070002, (2R,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-amino-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 155.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CCCCCC2CC3CC4C(CCC5C6CCCCC6CCC54)C3C2)CC1
Np Classifier Class Furostane steroids
Deep Smiles OC[C@H]O[C@@H]OC[C@@H]CC[C@@]O)O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)N))))))))))C))))))))C))))CC[C@@H]6O))O))O
Heavy Atom Count 42.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level C(CCC1CC2C(CC3C2CCC2C4CCCCC4CCC23)O1)COC1CCCCO1
Classyfire Subclass Steroidal glycosides
Isotope Atom Count 0.0
Molecular Complexity 970.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 15.0
Iupac Name (2R,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-amino-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.6
Gsk 4 400 Rule False
Molecular Formula C33H57NO8
Scaffold Graph Node Bond Level C(CCC1CC2C(CC3C2CCC2C4CCCCC4CCC23)O1)COC1CCCCO1
Prediction Swissadme 0.0
Inchi Key YEWUMIMAJWFDQG-GJCQDAQXSA-N
Silicos It Class Soluble
Fcsp3 1.0
Rotatable Bond Count 7.0
Synonyms jurubine
Esol Class Moderately soluble
Functional Groups CN, CO, CO[C@@H](C)OC, C[C@@](C)(O)OC
Compound Name Jurubine
Prediction Hob Swissadme 0.0
Exact Mass 595.408
Formal Charge 0.0
Monoisotopic Mass 595.408
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 595.8
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 17.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -5.371571600000003
Inchi InChI=1S/C33H57NO8/c1-17(16-40-30-29(38)28(37)27(36)25(15-35)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(34)8-10-31(19,3)22(21)9-11-32(23,26)4/h17-30,35-39H,5-16,34H2,1-4H3/t17-,18+,19+,20+,21-,22+,23+,24+,25-,26+,27-,28?,29?,30-,31+,32+,33-/m1/s1
Smiles C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)N)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]6C(C([C@@H]([C@H](O6)CO)O)O)O)O
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Steroids