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Deoxypodophyllotoxin

PubChem CID: 345501

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Compound Synonyms Deoxypodophyllotoxin, 19186-35-7, Anthricin, 4-Deoxypodophyllotoxin, Desoxypodophyllotoxin, Silicicolin, (-)-Anthricin, (-)-Deoxypodophyllotoxin, (-)-Desoxypodophyllotoxin, Hernandin, Hernandion, NSC403148, Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R,5aR,8aR)-, CHEBI:4429, Isodeoxypodophyllotoxin, NSC-403148, AS 2-3, 100348-38-7, 45NR8XYU1L, MLS002702900, Anthriscin, (5R,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one, (5R,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-6-one, Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R,5aR,8aR)-, CHEMBL63970, SCHEMBL987840, Podophyllotoxin, 7CI, 8CI), Deoxypodophyllotoxin (Anthricin), DTXSID701019944, EX-A2905, HY-N2500, AKOS032948828, AC-34638, DA-52443, FD157413, MS-26733, NCI60_003794, CS-0022771, NS00094526, F82121, Q27106380, (10R,11R,15R)-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.03,7,011,15]hexadeca-1(9),2,7-trien-12-one, (5R,5AR,8AR)-5,8,8A,9-TETRAHYDRO-5-(3,4,5-TRIMETHOXYPHENYL)FURO(3',4':6,7)NAPHTHO(2,3-D)-1,3-DIOXOL-6(5AH)-ONE, (5R,5aR,8aR)-5-(3,4,5-Trimethoxyphenyl)-5,5a,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one, (5R,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one, (5R,5aR,8aR)-5-(3,4,5-Trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5a)-one, 5,8,8a,9,-Tetrahydro-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-5-(3,4,5-TRIMETHOXYPHENYL)-, (5R-(5.ALPHA.,5A.BETA.,8A.ALPHA.))- PODOPHYLLOTOXIN, DEOXY-, Furo[3',7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-,(5R,5aR,8aR)-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 72.5
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
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]5Ccc9ccOCOc5c9
Heavy Atom Count 29.0
Classyfire Class Lignan lactones
Scaffold Graph Node Level OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21
Isotope Atom Count 0.0
Molecular Complexity 598.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Uniprot Id n.a., P00860, P08684, Q9BUF5
Iupac Name (5R,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lignans, neolignans and related compounds
Xlogp 3.1
Gsk 4 400 Rule True
Molecular Formula C22H22O7
Scaffold Graph Node Bond Level O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4
Prediction Swissadme 1.0
Inchi Key ZGLXUQQMLLIKAN-SVIJTADQSA-N
Silicos It Class Moderately soluble
Fcsp3 0.4090909090909091
Logs -4.59
Rotatable Bond Count 4.0
Logd 3.066
Synonyms (1r,2r,3r)-desoxypodophyllotoxin, anthricin, deoxypodophyllotoxin, deoxypodopyllotoxin., desoxypodophyllotoxin, hernandin
Esol Class Moderately soluble
Functional Groups COC(C)=O, c1cOCO1, cOC
Compound Name Deoxypodophyllotoxin
Prediction Hob Swissadme 1.0
Exact Mass 398.137
Formal Charge 0.0
Monoisotopic Mass 398.137
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 398.4
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 -4.317955096551724
Inchi InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20-/m0/s1
Smiles COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)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