Candletoxin A
PubChem CID: 442008
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| Compound Synonyms | Candletoxin A, 64854-99-5, [(1R,2S,6R,10S,11R,12S,13S,15R)-8-(Acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-5-oxo-13-(2-phenylacetyl)oxy-12-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2-methylbutanoate, BRN 2320384, ((1R,2S,6R,10R,11R,12S,13S,15R)-8-((Acetyloxy)methyl)-1,6-dihydroxy-4,12,15-trimethyl-5-oxo-13-((2-phenylacetyl)oxy)tetracyclo(8.5.0.0,.0,)pentadeca-3,8-dien-12-yl)methyl (2S)-2-methylbutanoic acid, [(1R,2S,6R,10R,11R,12S,13S,15R)-8-[(Acetyloxy)methyl]-1,6-dihydroxy-4,12,15-trimethyl-5-oxo-13-[(2-phenylacetyl)oxy]tetracyclo[8.5.0.0,.0,]pentadeca-3,8-dien-12-yl]methyl (2S)-2-methylbutanoic acid, Benzeneacetic acid, 3-((acetyloxy)methyl)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-1,6,8-trimethyl-1-((2-methyl-1-oxobutoxy)methy)-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulen-9a-yl ester, CHEBI:3352, DTXSID20983447, C09068, Q27106038, {3-[(Acetyloxy)methyl]-4a,7b-dihydroxy-1,6,8-trimethyl-5-oxo-9a-[(phenylacetyl)oxy]-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-1-yl}methyl 2-methylbutanoate |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2S,6R,10S,11R,12S,13S,15R)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-5-oxo-13-(2-phenylacetyl)oxy-12-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C35H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RWBRLONUEAWHRE-HBLGUWCISA-N |
| Fcsp3 | 0.6 |
| Logs | -4.858 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.149 |
| Compound Name | Candletoxin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 608.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.209922690909093 |
| Inchi | InChI=1S/C35H44O9/c1-7-20(2)31(39)43-19-32(6)29-26-14-25(18-42-23(5)36)17-33(40)27(13-21(3)30(33)38)35(26,41)22(4)16-34(29,32)44-28(37)15-24-11-9-8-10-12-24/h8-14,20,22,26-27,29,40-41H,7,15-19H2,1-6H3/t20?,22-,26+,27-,29-,32-,33-,34+,35-/m1/s1 |
| Smiles | CCC(C)C(=O)OC[C@@]1([C@@H]2[C@]1(C[C@H]([C@]3([C@H]2C=C(C[C@]4([C@H]3C=C(C4=O)C)O)COC(=O)C)O)C)OC(=O)CC5=CC=CC=C5)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Zanthoxylum Elephantiasis (Plant) Rel Props:Source_db:cmaup_ingredients