Mancinellin
PubChem CID: 5281378
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| Compound Synonyms | Mancinellin, 57672-76-1, CHEBI:6679, DTXSID60415111, [(1R,2S,4R,5S,6S,10S,11R,12R,14S,16R)-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] (2E,4E,6E)-hexadeca-2,4,6-trienoate, CHEMBL502052, ((1R,2S,4R,5S,6S,10S,11R,12R,14S,16R)-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo(9.5.0.02,4.06,10.014,16)hexadec-8-en-14-yl) (2E,4E,6E)-hexadeca-2,4,6-trienoate, (1R,2S,4R,5S,6S,10S,11S,12R,14S,16R)-5,6,11-Trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo(9.5.0.0,.0,.0,)hexadec-8-en-14-yl (2E,4E,6E)-hexadeca-2,4,6-trienoic acid, (1R,2S,4R,5S,6S,10S,11S,12R,14S,16R)-5,6,11-Trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.0,.0,.0,]hexadec-8-en-14-yl (2E,4E,6E)-hexadeca-2,4,6-trienoic acid, C09127, DTXCID80365962, Q27107296 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,4R,5S,6S,10S,11R,12R,14S,16R)-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] (2E,4E,6E)-hexadeca-2,4,6-trienoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C36H52O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NEZVVESVXBEHTR-YYHKZOSKSA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -3.984 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.896 |
| Compound Name | Mancinellin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.366 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 612.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.671784800000004 |
| Inchi | InChI=1S/C36H52O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(38)43-34-21-24(3)35(41)25-20-23(2)29(39)36(25,42)31(40)33(22-37)30(44-33)27(35)28(34)32(34,4)5/h14-20,24-25,27-28,30-31,37,40-42H,6-13,21-22H2,1-5H3/b15-14+,17-16+,19-18+/t24-,25+,27-,28-,30+,31-,33+,34+,35+,36-/m1/s1 |
| Smiles | CCCCCCCCC/C=C/C=C/C=C/C(=O)O[C@@]12C[C@H]([C@@]3([C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]([C@H]3[C@@H]1C2(C)C)O5)CO)O)O)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hippomane Mancinella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mammea Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all