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Scillaren A

PubChem CID: 441870

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Compound Synonyms SCILLAREN A, Transvaalin, Scillaglykosid A, Glucoproscillaridin A, 124-99-2, Scillaglykosid A [German], UNII-H92KP5H7C6, H92KP5H7C6, Scillaren + rhamnose + glucose, CHEBI:27831, Scillarenin 3-O-glucosylrhamnoside, NSC 7525, EINECS 204-721-3, SCILLAREN A [MI], BRN 0076216, Scillaren + rhamnose + glucose [German], 4-18-00-01659 (Beilstein Handbook Reference), NSC-7525, 14-beta-Hydroxy-3-beta-scillobiosidobufa-4,20,22-trienolide, 3-beta-Scillobiosido-14-beta-hydroxy-delta-4,20,22-bufatrienolid, 3-beta-Scillobiosido-14-beta-hydroxy-delta-4,20,22-bufatrienolid [German], Mannopyranoside, scillarenin-3 6-deoxy-4-O-beta-D-glucopyranosyl-, alpha-L-, 3beta-(6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyloxy)-14-hydroxybufa-4,20,22-trienolide, 5-[(3S,8R,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one, (3.BETA.)-3-((6-DEOXY-4-O-.BETA.-D-GLUCOPYRANOSYL-.ALPHA.-L-MANNOPYRANOSYL)OXY)-14-HYDROXYBUFA-4,20,22-TRIENOLIDE, 3-O-(4-O-beta-D-glucopyranosyl-alpha-L-rhamnopyranosyl)-3beta,14beta-dihydroxybufa-4,20,22-trienolide, 3beta-((6-Deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy)-14-hydroxy-bufa-4,20,22-trienolide, BUFA-4,20,22-TRIENOLIDE, 3-((6-DEOXY-4-O-.BETA.-D-GLUCOPYRANOSYL-.ALPHA.-L-MANNOPYRANOSYL)OXY)-14-HYDROXY-, (3.BETA.)-, Bufa-4,20,22-trienolide, 3-beta-((6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy)-14-hydroxy-, 5-((3S,8R,9S,10R,13R,14S,17R)-3-((2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta(a)phenanthren-17-yl)pyran-2-one, C08879, SCHEMBL1153233, CHEMBL1697772, NXJOCELNFPGKIV-ARHXXGKOSA-N, MFCD00869441, AKOS040753985, Scillaren A, >=90% (LC/MS-ELSD), XS161356, Q27103365, (3BETA)-3-((6-DEOXY-4-O-BETA-D-GLUCOPYRANOSYL-ALPHA-L-MANNOPYRANOSYL)OXY)-14-HYDROXYBUFA-4,20,22-TRIENOLIDE, 204-721-3, 3 beta-((6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy)-14-hydroxy-bufa-4, 20,22-trienolide, BUFA-4,20,22-TRIENOLIDE, 3-((6-DEOXY-4-O-BETA-D-GLUCOPYRANOSYL-ALPHA-L-MANNOPYRANOSYL)OXY)-14-HYDROXY-, (3BETA)-
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 205.0
Hydrogen Bond Donor Count 7.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)CC1
Np Classifier Class Bufadienolides
Deep Smiles OC[C@H]O[C@@H]O[C@H][C@H]C)O[C@H][C@@H][C@@H]6O))O))O[C@H]CC[C@]C=C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5cccc=O)oc6))))))))))C)))))))))C)))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 49.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level OC1CCC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1
Classyfire Subclass Steroid lactones
Isotope Atom Count 0.0
Molecular Complexity 1370.0
Database Name imppat_phytochem;pubchem
Defined Atom Stereocenter Count 17.0
Iupac Name 5-[(3S,8R,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 0.3
Gsk 4 400 Rule False
Molecular Formula C36H52O13
Scaffold Graph Node Bond Level O=c1ccc(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)C=C4CCC23)co1
Inchi Key NXJOCELNFPGKIV-ARHXXGKOSA-N
Silicos It Class Soluble
Rotatable Bond Count 6.0
Synonyms scillaren a, transvaalin
Esol Class Moderately soluble
Functional Groups CC(C)=CC, CO, CO[C@@H](C)OC, c=O, coc
Compound Name Scillaren A
Exact Mass 692.341
Formal Charge 0.0
Monoisotopic Mass 692.341
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 692.8
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
Inchi InChI=1S/C36H52O13/c1-17-31(49-33-29(42)27(40)26(39)24(15-37)48-33)28(41)30(43)32(46-17)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3/t17-,20-,21+,22-,23+,24+,26+,27-,28-,29+,30+,31-,32-,33-,34-,35+,36-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Steroids

  • 1. Outgoing r'ship FOUND_IN to/from Drimia Indica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17405091
  • 2. Outgoing r'ship FOUND_IN to/from Ledebouria Revoluta (Plant) Rel Props:Reference:ISBN:9788172362140
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