Cytoglobosin F
PubChem CID: 46209921
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| Compound Synonyms | Cytoglobosin F, CHEBI:68764, (3S,3aR,4S,6S,6aR,7E,10S,11E,13R,17aR)-6,13-dihydroxy-3-(1H-indol-3-ylmethyl)-4,10,12-trimethyl-5-methylene-2,3,3a,4,5,6,6a,9,10,13,15,16-dodecahydro-1H-cyclotrideca[d]isoindole-1,14,17-trione, (1R,6R,7E,9S,11E,13R,14S,16S,17R,18S)-6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo(11.7.0.01,17)icosa-7,11-diene-2,5,20-trione, (1R,6R,7E,9S,11E,13R,14S,16S,17R,18S)-6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-7,11-diene-2,5,20-trione, (3S,3aR,4S,6S,6aR,7E,10S,11E,13R,17aR)-6,13-dihydroxy-3-(1H-indol-3-ylmethyl)-4,10,12-trimethyl-5-methylene-2,3,3a,4,5,6,6a,9,10,13,15,16-dodecahydro-1H-cyclotrideca(d)isoindole-1,14,17-trione, Q27137167 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,6R,7E,9S,11E,13R,14S,16S,17R,18S)-6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-7,11-diene-2,5,20-trione |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C32H38N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VFYGRCPWSYWISD-BEDMREBISA-N |
| Fcsp3 | 0.46875 |
| Logs | -4.42 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.545 |
| Compound Name | Cytoglobosin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.278 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 530.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.039992230769235 |
| Inchi | InChI=1S/C32H38N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,19,23,25,28-30,33,37-38H,4,8,12-13,15H2,1-3H3,(H,34,39)/b10-7+,18-14+/t17-,19+,23-,25-,28-,29+,30+,32+/m0/s1 |
| Smiles | C[C@H]\1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2(C(=O)CCC(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eschweilera Coriacea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Cladocalyx (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Peltodon Longipes (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Podocarpus Elongata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Salvadora Persica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ulva Pertusa (Plant) Rel Props:Source_db:cmaup_ingredients