Echinulin
PubChem CID: 115252
Connections displayed (default: 10).
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| Compound Synonyms | echinulin, Echinuline, 1859-87-6, 3DP19VPN8U, CHEMBL251450, D-Gluconic acid, 2-(acetylamino)-2-deoxy-, delta-lactone, (3S,6S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione, 2,5-Piperazinedione, 3-((2-(1,1-dimethyl-2-propenyl)-5,7-bis(3-methyl-2-butenyl)-1H-indol-3-yl)methyl)-6-methyl-, (3S,6S)-, (3s,6s)-3-methyl-6-{[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-en-1-yl)-1h-indol-3-yl]methyl}piperazine-2,5-dione, UNII-3DP19VPN8U, 2,5-Piperazinedione, 3-[[2-(1,1-dimethyl-2-propenyl)-5,7-bis(3-methyl-2-butenyl)-1H-indol-3-yl]methyl]-6-methyl-, (3S,6S)-, ECHINULINE [MI], CHEBI:68193, HY-N3796, BDBM50223401, AKOS030213189, AT43222, NCGC00386111-01, CS-0024238, Q27257084, (3S,6S)-3-[[2-(1,1-dimethyl-2-propen-1-yl)-5,7-bis(3-methyl-2-buten-1-yl)-1H-indol-3-yl]methyl]-6-methyl-2,5-piperazinedione, (3S,6S)-3-[[2-(1,1-dimethylallyl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-6-methyl-piperazine-2,5-dione, 3-((2-(1,1-Dimethyl-2-propenyl)-5,7-bis(3-methyl-2-butenyl)-1H-indol-3-yl)methyl)-6-methyl-2,5-piperazinedione |
|---|---|
| Topological Polar Surface Area | 74.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 834.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P29477, P41143, P41145, P35372, P21554, P34972, n.a. |
| Iupac Name | (3S,6S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C29H39N3O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DIKMWTRJIZQJMY-CYFREDJKSA-N |
| Fcsp3 | 0.4482758620689655 |
| Logs | -4.241 |
| Rotatable Bond Count | 8.0 |
| Logd | 5.109 |
| Compound Name | Echinulin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 461.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 461.304 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 461.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.21481235294118 |
| Inchi | InChI=1S/C29H39N3O2/c1-9-29(7,8)26-23(16-24-28(34)30-19(6)27(33)31-24)22-15-20(12-10-17(2)3)14-21(25(22)32-26)13-11-18(4)5/h9-11,14-15,19,24,32H,1,12-13,16H2,2-8H3,(H,30,34)(H,31,33)/t19-,24-/m0/s1 |
| Smiles | C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=C(NC3=C(C=C(C=C23)CC=C(C)C)CC=C(C)C)C(C)(C)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oroxylum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Telekia Speciosa (Plant) Rel Props:Source_db:npass_chem_all