Podophyllotoxin acetate
PubChem CID: 164791
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| Compound Synonyms | Podophyllotoxin acetate, Acetylpodophyllotoxin, Podophyllin Acetate, Podophyllotoxin, acetate, 1180-34-3, 2KJY6T7ZX5, NSC-36408, Acetyl podophyllotoxin, NSC 36408, Spectrum_001858, Spectrum2_001681, Spectrum3_001672, Spectrum4_001662, Spectrum5_000563, UNII-2KJY6T7ZX5, BSPBio_003483, KBioGR_002183, KBioSS_002375, [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] acetate, SCHEMBL985502, SPECTRUM1504412, SPBio_001602, CHEMBL1409147, KBio2_002371, KBio2_004939, KBio2_007507, KBio3_002703, DTXSID90151999, NSC36408, CCG-38772, SDCCGMLS-0066778.P001, NCGC00161925-01, NCGC00161925-02, AO-313/21215003, BRD-K62577500-001-03-6, 8-oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl acetate, Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 9-(acetyloxy)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R-(5alpha,5abeta,8aalpha,9alpha))-, Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 9-(acetyloxy)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R,5aR,8aR,9R)-, Furo[3',7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 9-(acetyloxy)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, [5R-(5.alpha.,5a.beta.,8a.alpha.,9.alpha.)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | COccOC))cccc6OC))))[C@H][C@H]C=O)OC[C@@H]5[C@H]cc9ccOCOc5c9)))))))))OC=O)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Lignan lactones |
| Scaffold Graph Node Level | OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21 |
| Classyfire Subclass | Podophyllotoxins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P15917, Q16236, P84022, Q9NUW8, n.a. |
| Iupac Name | [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H24O9 |
| Scaffold Graph Node Bond Level | O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SASVNKPCTLROPQ-NZYDNVMFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4166666666666667 |
| Logs | -3.929 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.451 |
| Synonyms | acetylpodophyllotoxin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, COC(C)=O, c1cOCO1, cOC |
| Compound Name | Podophyllotoxin acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 456.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 456.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.168462309090911 |
| Inchi | InChI=1S/C24H24O9/c1-11(25)33-22-14-8-17-16(31-10-32-17)7-13(14)20(21-15(22)9-30-24(21)26)12-5-18(27-2)23(29-4)19(6-12)28-3/h5-8,15,20-22H,9-10H2,1-4H3/t15-,20+,21-,22-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]2COC(=O)[C@@H]2[C@@H](C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)OC)OC |
| 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_INto/from Bursera Fagaroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Hexandrum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10606580