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Rosamultin

PubChem CID: 21122581

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Compound Synonyms Rosamultin, 88515-58-6, CHEMBL501885, EX-A8013Q, HY-N2565, s3287, AKOS037515228, AC-35015, DA-57519, MS-30963, CS-0022897, (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate, .beta.-D-Glucopyranose, 1-O-[(2.alpha.,3.beta.)-2,3,19-trihydroxy-28-oxours-12-en-28-yl]-, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 177.0
Hydrogen Bond Donor Count 7.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2
Np Classifier Class Ursane and Taraxastane triterpenoids
Deep Smiles OC[C@H]O[C@@H]OC=O)[C@]CC[C@H][C@@][C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)C[C@H][C@@H]C6C)C))O))O)))))))))))))C)O))C)))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 46.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2
Classyfire Subclass Terpene glycosides
Isotope Atom Count 0.0
Molecular Complexity 1250.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 16.0
Uniprot Id n.a.
Iupac Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.2
Gsk 4 400 Rule False
Molecular Formula C36H58O10
Scaffold Graph Node Bond Level O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2
Prediction Swissadme 0.0
Inchi Key MLKQAGPAYHTNQQ-BRDPIYJESA-N
Silicos It Class Soluble
Fcsp3 0.9166666666666666
Logs -3.715
Rotatable Bond Count 4.0
Logd 3.228
Synonyms rosamultin
Esol Class Moderately soluble
Functional Groups CC(=O)O[C@@H](C)OC, CC=C(C)C, CO
Compound Name Rosamultin
Prediction Hob Swissadme 0.0
Exact Mass 650.403
Formal Charge 0.0
Monoisotopic Mass 650.403
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 650.8
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 16.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -5.595770000000003
Inchi InChI=1S/C36H58O10/c1-18-10-13-36(30(43)46-29-26(41)25(40)24(39)21(17-37)45-29)15-14-33(5)19(27(36)35(18,7)44)8-9-23-32(4)16-20(38)28(42)31(2,3)22(32)11-12-34(23,33)6/h8,18,20-29,37-42,44H,9-17H2,1-7H3/t18-,20-,21-,22+,23-,24-,25+,26-,27-,28+,29+,32+,33-,34-,35-,36+/m1/s1
Smiles C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Nring 6.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids

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