Huratoxin
PubChem CID: 6440991
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| Compound Synonyms | Huratoxin, Hippomane factor M1, 33465-16-6, NSC 266186, (1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-prop-1-en-2-yl-14-[(1E,3E)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one, NSC-266186, (1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-prop-1-en-2-yl-14-((1E,3E)-trideca-1,3-dienyl)-9,13,15,19-tetraoxahexacyclo(12.4.1.01,11.02,6.08,10.012,16)nonadec-3-en-5-one, GXV3CR7BC8, CHEMBL3741150, CHEBI:70549, DTXSID601318664, (1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-(prop-1-en-2-yl)-14-[(1E,3E)-trideca-1,3-dien-1-yl]-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-5-one, (2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-3a,3b,3c,4a,5,5a,8a,9,10,10a-Decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-(1E,3E)-1,3-tridecadien-1-yl-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one, [2S-[2alpha(1E,3E),3abeta,3bbeta,3cbeta,4abeta,5beta,5abeta,8aalpha,8balpha,9alpha,10abeta]]-3a,3b,3c,4a,5,5a,8a,9,10,10a-Decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-(1,3-tridecadienyl)-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one, 6H-2,8b-Epoxyoxireno(6,7)azuleno(5,4-e)-1,3-benzodioxol-6-one, 3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-(1,3-tridecadienyl)-, (2S-(2alpha(1E,3E),3abeta,3bbeta,3cbeta,4abeta,5beta,5abeta,8aalpha,8balpha,9alpha,10abeta))-, 6H-2,8b-Epoxyoxireno(6,7)azuleno(5,4-e)-1,3-benzodioxol-6-one, 3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-(1,3-tridecadienyl)-, (2S-(2alpha(1E,3E),3abeta,3bbeta,3cbeta,4abeta,5beta,5abeta,8aalpha,8balpha,9alpha,10abeta))-, 6H-2,8b-Epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one, 3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-(1E,3E)-1,3-tridecadien-1-yl-, (2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-, Ortho-2,4-tetradecadienoic acid, cyclic 7,8,10a-ester with 5,6-epoxy-4,5,6,6a,7,8,9,10,10a,10b-decahydro-3a,4,7,8,10a-pentahydroxy-5-(hydroxymethyl)-8-isopropenyl-2,10-dimethylbenz[e]azulen-3(3aH)-one, (E,E)-(3aS,4S,5R,6S,6aS,7R,8R,10R,10aR,10bR)-(+)- |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-prop-1-en-2-yl-14-[(1E,3E)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C34H48O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VWGORPXMXKBHER-PAAMMUKASA-N |
| Fcsp3 | 0.7352941176470589 |
| Logs | -3.703 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.033 |
| Compound Name | Huratoxin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.335 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 584.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.283350000000004 |
| Inchi | InChI=1S/C34H48O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-32-40-27-25-28-31(20-35,39-28)29(37)33(38)24(18-22(4)26(33)36)34(25,42-32)23(5)19-30(27,41-32)21(2)3/h14-18,23-25,27-29,35,37-38H,2,6-13,19-20H2,1,3-5H3/b15-14+,17-16+/t23-,24-,25-,27-,28+,29-,30-,31+,32-,33-,34+/m1/s1 |
| Smiles | CCCCCCCCC/C=C/C=C/[C@]12O[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 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients