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Tomatine

PubChem CID: 28523

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Compound Synonyms Tomatine, Lycopersicin, alpha-Tomatine, A''-Tomatidine, Tomatin, 17406-45-0, Tomatidine, glycoside, CHEBI:9630, HSDB 3558, NSC 9223, EINECS 241-429-5, NSC 234440, Tomatine from Tomato, BRN 0078250, DTXSID5040413, AI3-17141, UNII-31U6547O08, TOMATINE [HSDB], TOMATINE [MI], 31U6547O08, DTXCID3020413, .alpha.-Tomatine, 4-27-00-01954 (Beilstein Handbook Reference), NSC-9223, NSC-234440, (3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1->2)-O-(beta-D-xylopyranosyl)-(1->3)-O-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside, (3beta,5alpha,22beta,25S)-Spirosolan-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-xylopyranosyl)-(1-3))-O-(beta-D-glucopyranosyl-(1-4)-beta-D-Galactopyranoside, beta-D-Galactopyranoside, (3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-xylopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-, (22S,25S)-5alpha-spirosolan-3beta-yl beta-D-glucopyranosyl-(1-2)-[beta-D-xylopyranosyl-(1-3)]-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranoside, beta-D-Galactopyranoside, (3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1->2)-O-(beta-D-xylopyranosyl)-(1->3)-O-beta-D-glucopyranosyl-(1->4)-, a-tomatine, (22S,25S)-5alpha-spirosolan-3beta-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside, beta-D-Galactopyranoside, (3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1-->2)-O-[beta-D-xylopyranosyl-(1-->3)]-O-beta-D-glucopyranosyl-(1-->4)-, alphaTomatine, A''Tomatidine, (22S,25S)-5alpha-spirosolan-3beta-yl beta-D-glucopyranosyl-(1->2)-(beta-D-xylopyranosyl-(1->3))-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside, (22S,25S)-5alpha-spirosolan-3beta-yl beta-D-glucopyranosyl-(1-2)-(beta-D-xylopyranosyl-(1-3))-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranoside, (3beta,5alpha,25S)-spirosolan-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside, Tomatine, Lycopersicin, SCHEMBL239168, CHEMBL525778, 2-(2-(4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-piperidine)-16-yl)oxyoxan-3-yl)oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol, 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, HY-N2166, Tox21_111530, BDBM50480249, LMST01150015, s9444, AKOS040756083, CCG-270615, OT07656, MS-31885, CAS-17406-45-0, CS-0019466, NS00025717, T3636, Q288051, (3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1-, (3beta,5alpha,22beta,25S)Spirosolan3yl ObetaDglucopyranosyl(12)O(betaDxylopyranosyl)(13))O(betaDglucopyranosyl(14)betaDGalactopyranoside, 241-429-5, betaDGalactopyranoside, (3beta,5alpha,22beta,25S)spirosolan3yl ObetaDglucopyranosyl(12)O(betaDxylopyranosyl(13))ObetaDglucopyranosyl(14), Lycopersicin, (3?,5?,22?,25S)-Spirosolan-3-yl O-?-D-glucopyranosyl-(1-2)- O-[?-D-xylopyranosyl-(1-3)]-O-?-D-glucopyranosyl-(1-4)-?-D-g alactopyranoside
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 338.0
Hydrogen Bond Donor Count 13.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3)C2CC2CCCCC2)CC1
Np Classifier Class Steroidal alkaloids
Deep Smiles OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)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)))))))))C))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O))O
Heavy Atom Count 72.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level C1CCC2(CC3C(CC4C3CCC3C5CCC(OC6CCC(OC7OCCC(OC8CCCCO8)C7OC7CCCCO7)CO6)CC5CCC34)O2)NC1
Classyfire Subclass Steroidal glycosides
Isotope Atom Count 0.0
Molecular Complexity 1840.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 31.0
Iupac Name (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp -0.7
Gsk 4 400 Rule False
Molecular Formula C50H83NO21
Scaffold Graph Node Bond Level C1CCC2(CC3C(CC4C3CCC3C5CCC(OC6CCC(OC7OCCC(OC8CCCCO8)C7OC7CCCCO7)CO6)CC5CCC34)O2)NC1
Prediction Swissadme 0.0
Inchi Key REJLGAUYTKNVJM-SGXCCWNXSA-N
Fcsp3 1.0
Rotatable Bond Count 11.0
Synonyms tomatine, tomatine, alpha, tomatine,alpha-, α-tomatine
Functional Groups CN[C@](C)(C)OC, CO, CO[C@@H](C)OC, CO[C@H](C)OC
Compound Name Tomatine
Prediction Hob Swissadme 0.0
Exact Mass 1033.55
Formal Charge 0.0
Monoisotopic Mass 1033.55
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 1034.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 31.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -5.116540000000006
Inchi InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/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[C@@H]6[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)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1
Np Classifier Biosynthetic Pathway Alkaloids, Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Pseudoalkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Lycopersicon Lycopersicum (Plant) Rel Props:Reference:ISBN:9788185042053
  • 3. Outgoing r'ship FOUND_IN to/from Solanum Lycopersicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Solanum Tuberosum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/1215657
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