Cytoglobosin E
PubChem CID: 46209920
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| Compound Synonyms | Cytoglobosin E, CHEBI:68763, (3S,3aR,4S,6aS,7E,10S,11E,17aS)-5-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-4,10,12-trimethyl-3,3a,4,6a,9,10,15,16-octahydro-1H-cyclotrideca[d]isoindole-1,13,14,17(2H)-tetrone, (1S,7E,9S,11E,13S,16S,17R,18S)-15-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-19-azatricyclo(11.7.0.01,17)icosa-7,11,14-triene-2,5,6,20-tetrone, (1S,7E,9S,11E,13S,16S,17R,18S)-15-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,5,6,20-tetrone, (3S,3aR,4S,6aS,7E,10S,11E,17aS)-5-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-4,10,12-trimethyl-3,3a,4,6a,9,10,15,16-octahydro-1H-cyclotrideca(d)isoindole-1,13,14,17(2H)-tetrone, CHEMBL1097909, Q27137166 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,7E,9S,11E,13S,16S,17R,18S)-15-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,5,6,20-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C32H36N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HBNDUJJOOQPFON-VTIMCAMGSA-N |
| Fcsp3 | 0.4375 |
| Logs | -4.516 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.872 |
| Compound Name | Cytoglobosin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.262 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 528.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.093793030769232 |
| Inchi | InChI=1S/C32H36N2O5/c1-18-7-6-8-23-14-22(17-35)20(3)29-26(15-21-16-33-25-10-5-4-9-24(21)25)34-31(39)32(23,29)28(37)12-11-27(36)30(38)19(2)13-18/h4-6,8-10,13-14,16,18,20,23,26,29,33,35H,7,11-12,15,17H2,1-3H3,(H,34,39)/b8-6+,19-13+/t18-,20+,23-,26-,29-,32+/m0/s1 |
| Smiles | C[C@H]\1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@@]2(C(=O)CCC(=O)C(=O)/C(=C1)/C)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)CO |
| 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