Excoecariatoxin
PubChem CID: 5281400
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| Compound Synonyms | Excoecariatoxin, Terpenoid EA-I, (1R,2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one, 92219-48-2, 22,23,24,25-Tetradehydro-simplexin, (1R,2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-((1E,3E)-nona-1,3-dienyl)-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo(12.4.1.01,11.02,6.08,10.012,16)nonadec-3-en-5-one, (3E,3aR,8S,8bS)-8-methyl-3-(((2R)-4-methyl-5-oxo-2H-furan-2-yl)oxymethylene)-4,5,6,7,8,8b-hexahydro-3aH-indeno(1,2-b)furan-2-one, (3E,3aR,8S,8bS)-8-methyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one, C09198, CHEBI:9456, Q27108400, dihydroxy-(hydroxymethyl)-isopropenyl-dimethyl-[(1E,3E)-nona-1,3-dienyl][?]one |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Is Pains | False |
| Molecular Formula | C30H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CZCPFHFUOUQBDL-NBYZGKQKSA-N |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Excoecariatoxin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.272 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 528.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 528.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.832380400000002 |
| Inchi | InChI=1S/C30H40O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h10-14,19-21,23-25,31,33-34H,2,6-9,15-16H2,1,3-5H3/b11-10+,13-12+/t19-,20-,21-,23-,24+,25-,26-,27+,28?,29-,30+/m1/s1 |
| Smiles | CCCCC/C=C/C=C/C12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Excoecaria Agallocha (Plant) Rel Props:Source_db:cmaup_ingredients