Mellitoxin
PubChem CID: 442276
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| Compound Synonyms | Mellitoxin, Hyenanchin, 3484-46-6, Hyenancine, Mellitoxine, (1S,2R,3S,5R,6R,7R,8S,9S)-2,8,12-trihydroxy-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-11-one, CHEBI:6737, Spiro(2,5-methano-7H-oxireno(3,4)cyclopent(1,2-d)oxepin-7,2'-oxiran)-3(2H)-one, hexahydro-1b,6,8-trihydroxy-6a-methyl-8-(1-methylethenyl)-, (1aS-(1aalpha,1bbeta,2beta,5beta,6alpha,6abeta,7beta,7aalpha,8R*))-, C09502 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 648.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2R,3S,5R,6R,7R,8S,9S)-2,8,12-trihydroxy-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-11-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.6 |
| Molecular Formula | C15H18O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DWCJGLPGZULWPZ-GEETXFABSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.811 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.035 |
| Compound Name | Mellitoxin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 310.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7024723999999998 |
| Inchi | InChI=1S/C15H18O7/c1-5(2)14(18)6-11(17)22-8(14)7(16)12(3)13(4-20-13)9-10(21-9)15(6,12)19/h6-10,16,18-19H,1,4H2,2-3H3/t6-,7+,8-,9+,10-,12-,13+,14?,15-/m0/s1 |
| Smiles | CC(=C)C1([C@@H]2[C@H]([C@]3([C@@]4(CO4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients