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beta-Peltatin

PubChem CID: 92122

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Compound Synonyms beta-Peltatin, beta-Peltatin A, 518-29-6, PELTATIN B, (-)-beta-peltatin, Peltatin methyl ether, PELTATIN, BETA, PELTATIN, .beta.-Peltatin, alpha-Peltalin A, .beta.-Peltatin A, (-)-, A-Peltatin, NSC 24819, BRN 0099483, AI3-50532, UNII-3U9W61G72Y, CHEBI:74867, 3U9W61G72Y, NSC24819, NSC-24819, NSC-35471, .BETA.-PELTATIN [MI], DTXSID10199732, .BETA.-PELTATIN, (-)-, 5-19-10-00670 (Beilstein Handbook Reference), NSC35471, .alpha.-Peltalin A, (5aR,8aR,9R)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one, Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-10-hydroxy-5-(3,4,5-trimethoxyphenyl)-, (5R-(5alpha,5abeta,8aalpha))-, (5R,5aR,8aR)-10-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one, (5R,5AR,8AR)-5,8,8A,9-TETRAHYDRO-10-HYDROXY-5-(3,4,5-TRIMETHOXYPHENYL)FURO(3,4:6,7)NAPHTHO(2,3-D)-1,3-DIOXOL-6(5AH)-ONE, FURO(3',4':6,7)NAPHTHO(2,3-D)-1,3-DIOXOL-6(5AH)-ONE, 5,8,8A,9-TETRAHYDRO-10-HYDROXY-5-(3,4,5-TRIMETHOXYPHENYL)-, (5R,5AR,8AR)-, MLS002702982, beta-peltatin-a, Peltatin, beta-, (5R,5aR,8aR)-10-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro(3',4':6,7)naphtho(2,3-d)(1,3)dioxol-6(5aH)-one, 4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-(2)benzofuro(5,6-f)(1,3)benzodioxol-8-one, 4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one, Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-10-hydroxy-5-(3,4,5-trimethoxyphenyl)-, [5R-(5.alpha.,5a.beta.,8a.alpha.)]-, Furo[3',7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-10-hydroxy-5-(3,4,5-trimethoxyphenyl)-, [5R-(5.alpha.,5a.beta.,8a.alpha.)]-, .beta.-Peltatin-B, Spectrum_001780, ?-PELTATIN, Spectrum3_001096, Spectrum4_001925, Spectrum5_001882, BSPBio_002772, KBioGR_002270, KBioSS_002261, CHEMBL97543, SCHEMBL516627, SPECTRUM1504739, (-)-.BETA.-PELTATIN, BETA-PELTATIN, (-)-, KBio2_002260, KBio2_004828, KBio2_007396, KBio3_001992, DTXCID70122223, AKOS040762170, FS-7914, SDCCGMLS-0066768.P001, NCGC00161926-01, NCGC00161926-02, DA-68932, NCI60_001982, HY-125135, CS-0089444, NS00094625, BRD-K13265046-001-02-1, Q27144976, (5aR,8aR,9R)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one, Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-10-hydroxy-5-(3,4,5-trimethoxyphenyl)-, (5R-(5alpha,5abeta,8aalpha))-(9CI), Naphtho[2,3-dioxole-6-carboxylic acid, 5,6,7,8-tetrahydro-9-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-, .gamma.-lactone
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 92.7
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12
Np Classifier Class Arylnaphthalene and aryltetralin lignans
Deep Smiles COcccccc6OC)))OC))))[C@H][C@H]C=O)OC[C@@H]5Ccc9ccOCOc5c9O
Heavy Atom Count 30.0
Classyfire Class Lignan lactones
Scaffold Graph Node Level OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21
Isotope Atom Count 0.0
Molecular Complexity 629.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Uniprot Id n.a., Q7ZJM1, P15917, Q16236, Q9UNA4, P84022, Q9NUW8, Q9NPD5, Q9Y6L6
Iupac Name (5aR,8aR,9R)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lignans, neolignans and related compounds
Xlogp 2.9
Gsk 4 400 Rule False
Molecular Formula C22H22O8
Scaffold Graph Node Bond Level O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4
Prediction Swissadme 1.0
Inchi Key HLBPOYVRLSXWJJ-PDSMFRHLSA-N
Silicos It Class Moderately soluble
Fcsp3 0.4090909090909091
Logs -3.862
Rotatable Bond Count 4.0
Logd 2.552
Synonyms beta-peltatin, β-peltatin
Esol Class Moderately soluble
Functional Groups COC(C)=O, c1cOCO1, cO, cOC
Compound Name beta-Peltatin
Prediction Hob Swissadme 1.0
Exact Mass 414.131
Formal Charge 0.0
Monoisotopic Mass 414.131
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 414.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.287242000000001
Inchi InChI=1S/C22H22O8/c1-25-14-5-10(6-15(26-2)20(14)27-3)17-12-7-16-21(30-9-29-16)19(23)13(12)4-11-8-28-22(24)18(11)17/h5-7,11,17-18,23H,4,8-9H2,1-3H3/t11-,17+,18-/m0/s1
Smiles COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=O
Nring 5.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Lignans

  • 1. Outgoing r'ship FOUND_IN to/from Annona Atemoya (Plant) Rel Props:Source_db:npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Antigonon Leptopus (Plant) Rel Props:Source_db:npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Bridelia Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Croton Nitens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Eremophila Mitchellii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Linum Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Podophyllum Peltatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Podophyllum Versipelle (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Pulsatilla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Sedum Acre (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Senecio Pyramidatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Sinopodophyllum Hexandrum (Plant) Rel Props:Reference:ISBN:9788172363130; ISBN:9788185042138
  • 14. Outgoing r'ship FOUND_IN to/from Swertia Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Tephrosia Maxima (Plant) Rel Props:Source_db:npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Turraea Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Zanthoxylum Belizense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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