Mucronine A
PubChem CID: 5281592
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| Compound Synonyms | Mucronine A, 38840-25-4, (2Z,6S,9S,12S)-6-benzyl-9-[(2S)-butan-2-yl]-12-(dimethylamino)-15-methoxy-4,7,10-triazabicyclo[12.3.1]octadeca-1(18),2,14,16-tetraene-5,8,11-trione, C10009, CHEBI:7012, DTXSID30415148, Q27107397 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C)CC(CC2CCCCC2)C(C)CCCC2CCCC(CC1)C2 |
| Np Classifier Class | Ansa peptide alkaloids |
| Deep Smiles | CC[C@@H][C@@H]NC=O)[C@H]Cccc/C=CNC=O)[C@@H]NC%15=O)))Ccccccc6))))))))))))ccc6OC)))))))))NC)C))))))C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCC(CCNC(O)C(CC3CCCCC3)NC(O)CN1)C2 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 795.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2Z,6S,9S,12S)-6-benzyl-9-[(2S)-butan-2-yl]-12-(dimethylamino)-15-methoxy-4,7,10-triazabicyclo[12.3.1]octadeca-1(18),2,14,16-tetraene-5,8,11-trione |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H38N4O4 |
| Scaffold Graph Node Bond Level | O=C1CCc2cccc(c2)C=CNC(=O)C(Cc2ccccc2)NC(=O)CN1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZGVZGFFCCVLGFC-BTIMGDGLSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4137931034482758 |
| Rotatable Bond Count | 6.0 |
| Synonyms | mucronine a |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CNC(C)=O, c/C=CNC(C)=O, cOC |
| Compound Name | Mucronine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.289 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 506.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.038161000000001 |
| Inchi | InChI=1S/C29H38N4O4/c1-6-19(2)26-29(36)31-23(17-20-10-8-7-9-11-20)27(34)30-15-14-21-12-13-25(37-5)22(16-21)18-24(33(3)4)28(35)32-26/h7-16,19,23-24,26H,6,17-18H2,1-5H3,(H,30,34)(H,31,36)(H,32,35)/b15-14-/t19-,23-,24-,26-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N/C=C\C2=CC(=C(C=C2)OC)C[C@@H](C(=O)N1)N(C)C)CC3=CC=CC=C3 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Peptide alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Crotalaria Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Pallida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Reference:ISBN:9788171360536 - 4. Outgoing r'ship
FOUND_INto/from Zizyphus Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Zizyphus Mucronata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all