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alpha-Peltatin

PubChem CID: 92129

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Compound Synonyms alpha-Peltatin, 568-53-6, alpha-Peltatin A, PELTATIN, ALPHA, .alpha.-Peltatin, NCI 1074, NSC 24817, EHO76Y1JAO, CHEBI:10324, PELTATIN A, NCI-1074, NSC24817, NSC-24817, NSC-35463, .ALPHA.-PELTATIN A, .ALPHA.-PELTATIN [MI], DTXSID30205349, (5aR,8aR,9R)-4-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-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-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R,5aR,8aR)-10-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-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-(4-HYDROXY-3,5-DIMETHOXYPHENYL)FURO(3,4:6,7)NAPHTHO(2,3-D)-1,3-DIOXOL-6(5AH)-ONE, [5R-(5alpha,5aalpha,5abeta,8aalpha)]-5,8,8a,9-tetrahydro-10-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)furo[3',3':6,7]naphtho[2,3-d]-1,3-dioxo-6(5aH)-one, 8-hydroxy-2-hydroxymethyl-6,7-methylenedioxy-4-(4'-hydroxy-3',5'-dimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-3-carboxylic acid lactone, FURO(3',4':6,7)NAPHTHO(2,3-D)-1,3-DIOXOL-6(5AH)-ONE, 5,8,8A,9-TETRAHYDRO-10-HYDROXY-5-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-, (5R,5AR,8AR)-, UNII-EHO76Y1JAO, Peltatin-A, (5R,5aR,8aR)-10-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro(3',4':6,7)naphtho(2,3-d)(1,3)dioxol-6(5aH)-one, (5R-(5alpha,5aalpha,5abeta,8aalpha))-5,8,8a,9-tetrahydro-10-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)furo(3',3':6,7)naphtho(2,3-d)-1,3-dioxo-6(5aH)-one, Furo[3',7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-10-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-, Furo[3',7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-10-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-, [5R-(5.alpha.,5a.beta.,8a.alpha.)]-, Naphtho[2,3-dioxole-6-carboxylic acid, 5,6,7,8-tetrahydro-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(hydroxymethyl)-, .gamma.-lactone, CHEMBL95972, SCHEMBL15220296, DTXCID80127840, JGGWNGRBXJWAOC-HKJPBSJPSA-N, (5aR,8aR,9R)-4-hydroxy-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro(5,6-f)(1,3)benzodioxol-8-one, (5aR,8aR,9R)-4-hydroxy-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one, HY-N8745, NSC35463, AKOS040761342, DA-53445, NCI60_001980, PD011321, CS-0148999, NS00094675, Q27108616, (5aR,8aR,9R)-4-hydroxy-9-(4-hydroxy-3,5-dimethoxy-phenyl)-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-(4-hydroxy-3,5-dimethoxyphenyl)-,(5R,5aR,8aR)-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 104.0
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12
Np Classifier Class Arylnaphthalene and aryltetralin lignans
Deep Smiles COcccccc6O))OC))))[C@H][C@H]C=O)OC[C@@H]5Ccc9ccOCOc5c9O
Heavy Atom Count 29.0
Classyfire Class Lignan lactones
Scaffold Graph Node Level OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21
Isotope Atom Count 0.0
Molecular Complexity 614.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Uniprot Id Q02880, n.a., Q7ZJM1
Iupac Name (5aR,8aR,9R)-4-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-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 2.6
Gsk 4 400 Rule False
Molecular Formula C21H20O8
Scaffold Graph Node Bond Level O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4
Prediction Swissadme 1.0
Inchi Key JGGWNGRBXJWAOC-HKJPBSJPSA-N
Silicos It Class Moderately soluble
Fcsp3 0.3809523809523809
Logs -3.833
Rotatable Bond Count 3.0
Logd 2.094
Synonyms alpha-peltatin, α-peltatin
Esol Class Moderately soluble
Functional Groups COC(C)=O, c1cOCO1, cO, cOC
Compound Name alpha-Peltatin
Prediction Hob Swissadme 1.0
Exact Mass 400.116
Formal Charge 0.0
Monoisotopic Mass 400.116
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 400.4
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 -4.068581496551726
Inchi InChI=1S/C21H20O8/c1-25-13-4-9(5-14(26-2)19(13)23)16-11-6-15-20(29-8-28-15)18(22)12(11)3-10-7-27-21(24)17(10)16/h4-6,10,16-17,22-23H,3,7-8H2,1-2H3/t10-,16+,17-/m0/s1
Smiles COC1=CC(=CC(=C1O)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 Dimorphotheca Sinuata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Eremophila Mitchellii (Plant) Rel Props:Source_db:npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Linum Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Podophyllum Peltatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Podophyllum Versipelle (Plant) Rel Props:Source_db:npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Schefflera Capitata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Sedum Acre (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Senecio Mexicanus (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:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Tephrosia Maxima (Plant) Rel Props:Source_db:npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Turraea Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Zanthoxylum Belizense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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