Anguidine deriv scirpentriol
PubChem CID: 15571724
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| Compound Synonyms | Scirpentriol, 2270-41-9, YDE8TG6S26, Scirpenetriol, ANGUIDINE DERIV SCIRPENTRIOL, Scirpene-3,4,15-triol, scirpenol, BL 5731, (1S,2R,7R,9R,10R,11S,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10,11-diol, NSC-269142, NSC 269142, Trichothec-9-ene-3,4,15-triol, 12,13-epoxy-, (3alpha,4beta)-, UNII-YDE8TG6S26, SCHEMBL10996325, Trichothec-9-ene-3,4,15-triol, 12,13-epoxy-, (3.alpha.,4.beta.)-, SCIRP-9-ENE-3.ALPHA.,4.BETA.,15-TRIOL, Trichothec-9-ene-3-alpha,4-beta,15-triol, 12,13-epoxy- |
|---|---|
| Topological Polar Surface Area | 82.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 491.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2R,7R,9R,10R,11S,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10,11-diol |
| Prediction Hob | 1.0 |
| Xlogp | -1.0 |
| Molecular Formula | C15H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PXEBOIUZEXXBGH-HRJXPNSYSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.332 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.77 |
| Compound Name | Anguidine deriv scirpentriol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 282.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9259832000000001 |
| Inchi | InChI=1S/C15H22O5/c1-8-3-4-14(6-16)9(5-8)20-12-10(17)11(18)13(14,2)15(12)7-19-15/h5,9-12,16-18H,3-4,6-7H2,1-2H3/t9-,10-,11-,12-,13-,14-,15+/m1/s1 |
| Smiles | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Balfourii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crataegus Sanguinea (Plant) Rel Props:Source_db:cmaup_ingredients