(3aR,4R,9R,9aR)-4,6,7-trihydroxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f]isobenzofuran-1-one
PubChem CID: 3010625
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| Compound Synonyms | CHEMBL329250, SCHEMBL14214781, 3',4'-Demethylene-Podophyllotoxin, AE-641/11517471, (3aR,4R,9R,9aR)-4,6,7-trihydroxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f]isobenzofuran-1-one, 4,6,7-trihydroxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-one, Naphtho[2,3-c]furan-1(3H)-one, 3a,4,9,9a-tetrahydro-4,6,7-trihydroxy-9-(3,4,5-trimethoxyphenyl)-, (3aR,4R,9R,9aR)- |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3aR,4R,9R,9aR)-4,6,7-trihydroxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C21H22O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AIEQNTGIFXFNRB-BTINSWFASA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.251 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.54 |
| Compound Name | (3aR,4R,9R,9aR)-4,6,7-trihydroxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f]isobenzofuran-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.315780696551724 |
| Inchi | InChI=1S/C21H22O8/c1-26-15-4-9(5-16(27-2)20(15)28-3)17-10-6-13(22)14(23)7-11(10)19(24)12-8-29-21(25)18(12)17/h4-7,12,17-19,22-24H,8H2,1-3H3/t12-,17+,18-,19-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC(=C(C=C24)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dimorphotheca Sinuata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Schefflera Capitata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Senecio Mexicanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Emodi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Hexandrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all