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Helenalin

PubChem CID: 23205

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Compound Synonyms HELENALIN, 6754-13-8, Helenalin A, PF 56, HSDB 3490, NSC 85236, NSC85236, UNII-4GUY9L896T, BRN 0028081, 4GUY9L896T, CHEBI:5635, (3aR,5R,5aR,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione, HELENALIN [MI], HELENALIN [HSDB], NSC-85236, (-)-HELENALIN, 6alpha,8beta-Dihydroxy-4-oxoambrosa-2,11(13)-dien-12-oic acid 12,8-lactone, Ambrosa-2,11(13)-dien-12-oic acid, 6-alpha,8-beta-dihydroxy-4-oxo-, 12,8-lactone, MLS000728512, DTXSID50217868, 4-18-00-01434 (Beilstein Handbook Reference), Ambrosa-2,11(13)-dien-12-oic acid, 6alpha,8beta-dihydroxy-4-oxo-, 12,8-lactone, (3aR,5R,5aR,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione, (3aS)-3,3aalpha,4alpha,4a,7aalpha,8,9,9aalpha-Octahydro-4-hydroxy-4abeta,8 alpha-dimethyl-3-methyleneazuleno(6,5-b)-furan-2,5-dione, Azuleno(6,5-b)furan-2,5-dione, 3,3a,4,4a,7a,8,9,9a-octahydro-4-hydroxy-4a,8-dimethyl-3-methylene-, (3aS-(3aalpha,4alpha,4abeta,7aalpha,8alpha,9aalpha))-, SMR000445626, 6.ALPHA.,8.BETA.-DIHYDROXY-4-OXOAMBROSA-2,11(13)-DIEN-12-OIC ACID 12,8-LACTONE, (3aR,5R,5aR,8aR,9S,9aS)-9-Hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[7,6-d]furan-2,8-dione, (3aS)-3,3aalpha,4alpha,4a,7aalpha,8,9,9aalpha-octahydro-4-hydroxy-4abeta,8alpha-dimethyl-3-methyleneazuleno(6,5-b)-furan-2,5-dione, (3aS,4S,4aR,7aR,8R,9aR)-4-hydroxy-4a,8-dimethyl-3-methylidene-3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione, (3AS-(3A.ALPHA.,4.ALPHA.,4A.BETA.,7A.ALPHA.,8.ALPHA.,9A.ALPHA.))-3,3A,4,4A,7A,8,9,9A-OCTAHYDRO-4-HYDROXY-4A,8-DIMETHYL-3-METHYLENEAZULENO(6,5-B)FURAN-2,5-DIONE, MLS002701927, (3aR,5R,5aR,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylene-3a,4,5,5a,9,9a-hexahydroazuleno(6,7-b)furan-2,8-dione, (3aR,5R,5aR,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno(6,7-b)furan-2,8-dione, (3aS,4S,4aR,7aR,8R,9aR)-4-hydroxy-4a,8-dimethyl-3-methylidene-3,3a,4,4a,7a,8,9,9a-octahydroazuleno(6,5-b)furan-2,5-dione, NF-kappaB inhibitor, BSPBio_001312, cid_23205, SCHEMBL161593, CHEMBL338474, BDBM43484, DTXCID00140359, HMS1791B14, HMS1989B14, HMS2236C04, EX-A10269, HB3927, AKOS040741831, Ambrosa-2,11(13)-dien-12-oic acid, 6.alpha.,8.beta.-dihydroxy-4-oxo-, 12,8-lactone, NCGC00163416-01, NCGC00163416-02, Azuleno[6,5-b]furan-2,5-dione, 3,3a,4,4a,7a,8,9,9a-octahydro-4-hydroxy-4a,8-dimethyl-3-methylene-, [3aS-(3a.alpha.,4.alpha.,4a.beta.,7a.alpha.,8.alpha.,9a.alpha.)]-, MS-23694, NCI60_041870, HY-119970, CS-0078850, NS00094722, C09473, G13013, Q387505, WLN: T C575 DYVO MV KUTJ A1 BQ DU1 I1, BRD-K26302255-001-02-3, Ambrosa-2, 6.alpha.,8.beta.-dihydroxy-4-oxo-, 12,8-lactone, 6alpha,8betaDihydroxy4oxoambrosa2,11(13)dien12oic acid 12,8lactone, Ambrosa2,11(13)dien12oic acid, 6alpha,8betadihydroxy4oxo, 12,8lactone, Ambrosa-2,11(13)-dien-12-oic acid, 6alpha,8beta-dihydroxy-4-oxo-, 12,8-lactone (8CI), (3aR,5R,5aR,8aR,9S,9aS)-5,8a-dimethyl-1-methylidene-9-oxidanyl-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione, (3aR,5R,5aR,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-quinone, (3aS)3,3aalpha,4alpha,4a,7aalpha,8,9,9aalphaOctahydro4hydroxy4abeta,8 alphadimethyl3methyleneazuleno(6,5b)furan2,5dione, (3aS,4S,4aR,7aR,8R,9aR)-4-hydroxy-4a,8-dimethyl-3-methylene-3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione, (3AS-(3AALPHA,4ALPHA,4ABETA,7AALPHA,8ALPHA,9AALPHA))-3,3A,4,4A,7A,8,9,9A-OCTAHYDRO-4-HYDROXY-4A,8-DIMETHYL-3-METHYLENEAZULENO(6,5-B)FURAN-2,5-DIONE, 4-Hydroxy-4a,8-dimethyl-3-methylene-3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione, Azuleno(6,5-b)furan-2,5-dione, 3,3a,4,4a,7a,8,9,9a-octahydro-4-hydroxy-4a,8-dimethyl-3-methylene-, (3aS-(3aalpha,4alpha,4abeta,7aalpha,8alpha,9aalpha))-(9CI), Azuleno(6,5b)furan2,5dione, 3,3a,4,4a,7a,8,9,9aoctahydro4hydroxy4a,8dimethyl3methylene, (3aS(3aalpha,4alpha,4abeta,7aalpha,8alpha,9aalpha)), Azuleno[6,5-dione, 3,3a,4,4a,7a,8,9,9a-octahydro-4-hydroxy-4a,8-dimethyl-3-methylene-, [3aS-(3a.alpha.,4.alpha.,4a.beta.,7a.alpha.,8.alpha.,9a.alpha.)]-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 63.6
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2CCC3CCC(C)C3CC2C1C
Np Classifier Class Pseudoguaiane sesquiterpenoids
Deep Smiles C=CC=O)O[C@H][C@@H]5[C@H]O)[C@]C)C=O)C=C[C@H]5[C@@H]C%10)C
Heavy Atom Count 19.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level CC1C(O)OC2CCC3CCC(O)C3CC21
Classyfire Subclass Terpene lactones
Isotope Atom Count 0.0
Molecular Complexity 506.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Uniprot Id n.a., Q04206, P53778, P29597, Q00987, P42858, P51151, Q16637, Q9NUW8, P10636, P51450, P00352, Q962Y6, Q9F4F7, Q194T2, P30556, O15118, P28482, P06280, P06746, P04062, Q16236, P17861, Q92830, Q9Y2T6, Q96KQ7, P35639, Q96QE3, P11473, P83916, O89049, Q9UNA4, Q9Y253, P49798, Q8VNN2, P84022, O75496, P06492, Q9HC16, Q9Y5X4, Q99700, P43220, O75874, P01103, O94782, Q03431, O14746
Iupac Name (3aR,5R,5aR,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Target Id NPT3728, NPT1197, NPT537, NPT93, NPT50, NPT51, NPT94, NPT4358, NPT538, NPT282, NPT501, NPT59, NPT2892, NPT4120, NPT144
Xlogp 1.4
Gsk 4 400 Rule True
Molecular Formula C15H18O4
Scaffold Graph Node Bond Level C=C1C(=O)OC2CCC3C=CC(=O)C3CC12
Prediction Swissadme 0.0
Inchi Key ZVLOPMNVFLSSAA-XEPQRQSNSA-N
Silicos It Class Soluble
Fcsp3 0.6
Logs -2.564
Rotatable Bond Count 0.0
Logd 1.033
Synonyms helenalin
Esol Class Very soluble
Functional Groups C=C1CCOC1=O, CO, O=C1C=CCC1
Compound Name Helenalin
Prediction Hob Swissadme 0.0
Exact Mass 262.121
Formal Charge 0.0
Monoisotopic Mass 262.121
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 262.3
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -1.8505909999999997
Inchi InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10-,12-,13+,15+/m1/s1
Smiles C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)O)C(=C)C(=O)O2
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Arnica Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Arnica Montana (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16320207
  • 3. Outgoing r'ship FOUND_IN to/from Asteraceae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Centipeda Minima (Plant) Rel Props:Reference:ISBN:9788172361792
  • 5. Outgoing r'ship FOUND_IN to/from Chrysanthemum Indicum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/148995
  • 6. Outgoing r'ship FOUND_IN to/from Inula Racemosa (Plant) Rel Props:Reference:ISBN:9780387706375
  • 7. Outgoing r'ship FOUND_IN to/from Vernonia Colorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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