Cytoglobosin A
PubChem CID: 46209792
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| Compound Synonyms | Cytoglobosin A, CHEBI:68814, (3S,3aR,4S,6S,6aR,7E,10S,10aR,13aR,15aR)-6,12-dihydroxy-3-(1H-indol-3-ylmethyl)-4,10,11-trimethyl-5-methylidene-2,3,3a,4,5,6,6a,9,10,10a,13a,14-dodecahydro-1H-cyclopenta[7,8]cyclodeca[1,2-d]isoindole-1,13,15-trione, (1R,4R,8R,9S,11E,13R,14S,16S,17R,18S)-6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatetracyclo(11.7.0.01,17.04,8)icosa-6,11-diene-2,5,20-trione, (1R,4R,8R,9S,11E,13R,14S,16S,17R,18S)-6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatetracyclo[11.7.0.01,17.04,8]icosa-6,11-diene-2,5,20-trione, (3S,3aR,4S,6S,6aR,7E,10S,10aR,13aR,15aR)-6,12-dihydroxy-3-(1H-indol-3-ylmethyl)-4,10,11-trimethyl-5-methylidene-2,3,3a,4,5,6,6a,9,10,10a,13a,14-dodecahydro-1H-cyclopenta(7,8)cyclodeca(1,2-d)isoindole-1,13,15-trione, CHEMBL1097577, Q27137192 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,4R,8R,9S,11E,13R,14S,16S,17R,18S)-6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatetracyclo[11.7.0.01,17.04,8]icosa-6,11-diene-2,5,20-trione |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C32H36N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VROGJHMZKMLYET-NKUOSLKNSA-N |
| Fcsp3 | 0.46875 |
| Logs | -4.217 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.006 |
| Compound Name | Cytoglobosin A |
| 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 | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.178693030769233 |
| Inchi | InChI=1S/C32H36N2O5/c1-15-8-7-10-22-28(36)17(3)16(2)27-24(12-19-14-33-23-11-6-5-9-20(19)23)34-31(39)32(22,27)25(35)13-21-26(15)18(4)29(37)30(21)38/h5-7,9-11,14-16,21-22,24,26-28,33,36-37H,3,8,12-13H2,1-2,4H3,(H,34,39)/b10-7+/t15-,16+,21+,22-,24-,26-,27-,28+,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)C[C@@H]4[C@@H]1C(=C(C4=O)O)C)C(=O)N[C@H]3CC5=CNC6=CC=CC=C65)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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