Enterocin
PubChem CID: 23654446
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| Compound Synonyms | Enterocin, Vulgamycin, 59678-46-5, 2M8WGY5QPQ, CHEBI:209769, 3,6-Methanocyclopenta(c)pyran-1(3H)-one, 7-benzoylhexahydro-4a,6,7a,8-tetrahydroxy-5-(4-methoxy-2-oxo-2H-pyran-6-yl)-, (3R,4aR,5S,6S,7S,7aS,8R)-, DA-63216, HY-121347, (3R,4AR,5S,6S,7S,7AS,8R)-7-BENZOYLHEXAHYDRO-4A,6,7A,8-TETRAHYDROXY-5-(4-METHOXY-2-OXO-2H-PYRAN-6-YL)-3,6-METHANOCYCLOPENTA(C)PYRAN-1(3H)-ONE, 3,6-METHANOCYCLOPENTA(C)PYRAN-1(3H)-ONE, 7-BENZOYLHEXAHYDRO-4A,6,7A,8-TETRAHYDROXY-5-(4-METHOXY-2-OXO-2H-PYRAN-6-YL)-, (3R-(3.ALPHA.,4A.BETA.,5.ALPHA.,6.BETA.,7.BETA.,7A.BETA.,8R*))- |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 948.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,3S,6R,8R,9S,10R)-2-benzoyl-1,3,8,10-tetrahydroxy-9-(4-methoxy-6-oxopyran-2-yl)-5-oxatricyclo[4.3.1.03,8]decan-4-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.9 |
| Molecular Formula | C22H20O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTBBEXWJRAPJIZ-VHPBLNRZSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -3.289 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.351 |
| Compound Name | Enterocin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 444.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.36593040000000066 |
| Inchi | InChI=1S/C22H20O10/c1-30-11-7-12(31-14(23)8-11)16-20(27)9-13-18(25)21(16,28)17(22(20,29)19(26)32-13)15(24)10-5-3-2-4-6-10/h2-8,13,16-18,25,27-29H,9H2,1H3/t13-,16-,17+,18-,20-,21+,22-/m1/s1 |
| Smiles | COC1=CC(=O)OC(=C1)[C@@H]2[C@@]3(C[C@@H]4[C@H]([C@]2([C@@H]([C@]3(C(=O)O4)O)C(=O)C5=CC=CC=C5)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carpesium Abrotanoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phyllanthus Reticulatus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Simmondsia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients