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Niga-ichigoside F1

PubChem CID: 16118969

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Compound Synonyms Niga-ichigoside F1, 95262-48-9, nigaichigoside F1, Urs-12-en-28-oic acid, 2,3,19,23-tetrahydroxy-, beta-D-glucopyranosyl ester, (2alpha,3beta,4alpha)-, CHEBI:67917, 19alpha-hydroxyasiatic acid-28-O-beta-D-glucopyrannoside, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate, CHEMBL449365, HY-N8144, AKOS040760595, MS-31042, CS-0140199, E88644, Q27136391, 1-O-[(2alpha,3beta)-2,3,19,23-Tetrahydroxy-28-oxours-12-en-28-yl]-beta-D-glucopyranose, (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,4aS,6aS,6bR,8aR,9R,10R,11R,12aR,12bR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 197.0
Hydrogen Bond Donor Count 8.0
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][C@@]6C)CO)))O))O)))))))))))))C)O))C)))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 47.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2
Classyfire Subclass Terpene glycosides
Isotope Atom Count 0.0
Molecular Complexity 1280.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 17.0
Iupac Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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 2.5
Gsk 4 400 Rule False
Molecular Formula C36H58O11
Scaffold Graph Node Bond Level O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2
Prediction Swissadme 0.0
Inchi Key WKKBYJLXSKPKSC-JVJIQXRHSA-N
Silicos It Class Soluble
Fcsp3 0.9166666666666666
Logs -3.479
Rotatable Bond Count 5.0
Logd 1.69
Synonyms dotorioside ii, niga-ichigoside f1
Esol Class Moderately soluble
Functional Groups CC(=O)O[C@@H](C)OC, CC=C(C)C, CO
Compound Name Niga-ichigoside F1
Prediction Hob Swissadme 0.0
Exact Mass 666.398
Formal Charge 0.0
Monoisotopic Mass 666.398
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 666.8
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 -5.206863800000004
Inchi InChI=1S/C36H58O11/c1-18-9-12-36(30(44)47-29-26(42)25(41)24(40)21(16-37)46-29)14-13-33(4)19(27(36)35(18,6)45)7-8-23-31(2)15-20(39)28(43)32(3,17-38)22(31)10-11-34(23,33)5/h7,18,20-29,37-43,45H,8-17H2,1-6H3/t18-,20-,21-,22-,23-,24-,25+,26-,27-,28+,29+,31+,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]([C@@]5(C)CO)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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