Hypopistephanine
PubChem CID: 6711179
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| Compound Synonyms | 33116-41-5, Hypopistephanine, NSC135070, CHEMBL1967074, DTXSID201099042, NSC-135070, NCI60_000790, 2H-1,24:12,15-Dietheno-6,10-metheno-16H-pyrido[2a(2),3a(2):17,18][1,10]dioxacycloeicosino[2,3,4-ij]isoquinolin-9-ol, 3,4,4a,5,18,19-hexahydro-21,22,26-trimethoxy-4-methyl-, (4aR)- |
|---|---|
| Topological Polar Surface Area | 82.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 988.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1R)-20,21,25-trimethoxy-30-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,18,20,22(33),24,26,31-tridecaen-6-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C36H36N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FKHCVUFZOFEROS-MUUNZHRXSA-N |
| Fcsp3 | 0.3055555555555556 |
| Logs | -7.047 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.859 |
| Compound Name | Hypopistephanine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 592.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.368026763636364 |
| Inchi | InChI=1S/C36H36N2O6/c1-38-14-12-23-18-31(40-2)32-20-26(23)28(38)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-27-34-24(11-13-37-27)19-33(41-3)35(42-4)36(34)44-32/h5-10,17-20,28,39H,11-16H2,1-4H3/t28-/m1/s1 |
| Smiles | CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6=NCCC7=CC(=C(C(=C76)O3)OC)OC)C=C5)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Source_db:cmaup_ingredients