longipedumin A
PubChem CID: 11635141
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| Compound Synonyms | longipedumin A, Longipedunin A, CHEBI:66591, Longepidunin A, 1-demethylkadsuphilin A, CHEMBL526170, HY-N12716, CS-1047410, Q27135206, (6R,7R,8R)-1-hydroxy-2,3,13-trimethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl (2E)-3-phenylprop-2-enoate, [(9R,10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] (E)-3-phenylprop-2-enoate, 2-Propenoic acid, 3-phenyl-, (6R,7R,8R)-5,6,7,8-tetrahydro-1-hydroxy-2,3,13-trimethoxy-6,7-dimethylbenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl ester, (2E)- |
|---|---|
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 842.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(9R,10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 6.3 |
| Molecular Formula | C31H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MWCNCFCBBXKOCI-CMTGZUNTSA-N |
| Fcsp3 | 0.3225806451612903 |
| Logs | -5.789 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.453 |
| Compound Name | longipedumin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 532.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.022090261538462 |
| Inchi | InChI=1S/C31H32O8/c1-17-13-20-14-22(34-3)29(35-4)27(33)25(20)26-21(15-23-30(31(26)36-5)38-16-37-23)28(18(17)2)39-24(32)12-11-19-9-7-6-8-10-19/h6-12,14-15,17-18,28,33H,13,16H2,1-5H3/b12-11+/t17-,18-,28-/m1/s1 |
| Smiles | C[C@@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]1C)OC(=O)/C=C/C5=CC=CC=C5)OCO4)OC)O)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helenium Autumnale (Plant) Rel Props:Source_db:cmaup_ingredients