Agardhipeptin A
PubChem CID: 10724186
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| Compound Synonyms | Agardhipeptin A, (3S,9S,12S,18S,21S)-9-(1H-imidazol-5-ylmethyl)-3,18-bis(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone, (3S,9S,12S,18S,21S)-9-(1H-imidazol-5-ylmethyl)-3,18-bis(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo(19.3.0)tetracosane-2,5,8,11,14,17,20-heptone, SCHEMBL16431238, CHEBI:202353 |
|---|---|
| Topological Polar Surface Area | 255.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,9S,12S,18S,21S)-9-(1H-imidazol-5-ylmethyl)-3,18-bis(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C43H51N11O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RGZSNQSMWRPTNL-XYPUQJIVSA-N |
| Fcsp3 | 0.3953488372093023 |
| Logs | -3.256 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.173 |
| Compound Name | Agardhipeptin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 833.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 833.397 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 833.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.407512593442624 |
| Inchi | InChI=1S/C43H51N11O7/c1-24(2)14-32-41(59)52-34(17-27-20-44-23-49-27)40(58)48-22-38(56)51-35(16-26-19-46-31-11-6-4-9-29(26)31)43(61)54-13-7-12-36(54)42(60)53-33(39(57)47-21-37(55)50-32)15-25-18-45-30-10-5-3-8-28(25)30/h3-6,8-11,18-20,23-24,32-36,45-46H,7,12-17,21-22H2,1-2H3,(H,44,49)(H,47,57)(H,48,58)(H,50,55)(H,51,56)(H,52,59)(H,53,60)/t32-,33-,34-,35-,36-/m0/s1 |
| Smiles | CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N1)CC3=CNC4=CC=CC=C43)CC5=CNC6=CC=CC=C65)CC7=CN=CN7 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Desmanthus Illinoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Elsholtzia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ipomoea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rabdosia Coetsoides (Plant) Rel Props:Source_db:cmaup_ingredients