Picropodophyllotoxin acetate
PubChem CID: 233299
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| Compound Synonyms | PICROPODOPHYLLOTOXIN ACETATE, 38491-90-6, SR-05000002684, Picropodophyllin, acetate, Spectrum_001662, Spectrum2_000807, Spectrum3_000662, Spectrum4_001634, Spectrum5_000447, BSPBio_002323, KBioGR_002067, KBioSS_002142, SPECTRUM1504411, PICROPODOPHYLLIN ACETATE, SPBio_000673, CHEMBL454333, SCHEMBL4276054, KBio2_002142, KBio2_004710, KBio2_007278, KBio3_001543, DTXSID20959364, NSC31708, NSC-31708, CCG-214618, SDCCGMLS-0066752.P001, NCGC00161924-01, NCGC00161924-02, SR-05000002684-1, SR-05000002684-2, BRD-K99108905-001-02-0, 8-Oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl acetate |
|---|---|
| Topological Polar Surface Area | 98.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | Q16236, P84022, Q9HC16, Q9NUW8 |
| Iupac Name | [(5R,5aR,8aS,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 |
| Xlogp | 2.6 |
| Molecular Formula | C24H24O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SASVNKPCTLROPQ-RGXPITOMSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -3.929 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.451 |
| Compound Name | Picropodophyllotoxin 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| 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 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hernandia Ovigera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Juniperus Sabina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all