Glycinocin A
AlkaPlorer ID: AK031893
Synonym: '', 'Laspartomycin C', 'Glycinocin A'
IUPAC Name: (3S)-4-[[(3S,7S,13S,16R,22S,28S,34R)-13-[(2S)-butan-2-yl]-22,28-bis(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-3-[[(E)-13-methyltetradec-2-enoyl]amino]-4-oxobutanoic acid
Structure
SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]2CCCCN2C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)/C=C/CCCCCCCCCC(C)C)CNC(=O)[C@@H]2CCCN2C1=O
InChI: InChI=1S/C57H90N12O19/c1-6-33(4)48-57(88)69-24-18-21-40(69)53(84)58-28-38(65-52(83)37(27-47(79)80)62-41(71)22-15-13-11-9-7-8-10-12-14-19-32(2)3)56(87)68-23-17-16-20-39(68)54(85)61-30-43(73)64-35(25-45(75)76)50(81)59-29-42(72)63-36(26-46(77)78)51(82)60-31-44(74)66-49(34(5)70)55(86)67-48/h15,22,32-40,48-49,70H,6-14,16-21,23-31H2,1-5H3,(H,58,84)(H,59,81)(H,60,82)(H,61,85)(H,62,71)(H,63,72)(H,64,73)(H,65,83)(H,66,74)(H,67,86)(H,75,76)(H,77,78)(H,79,80)/b22-15+/t33-,34+,35-,36-,37-,38-,39+,40-,48-,49+/m0/s1
InChIKey: JHAQMJWHVDTRJM-HTTQJPFNSA-N
Reference
neo-Clerodane diterpenoids from the leaf exudate of Dodonaea angustifolia
PubChem CID: 162668437
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 1247.4119999999996
TPSA？: 463.74999999999983
MolLogP？: -2.680200000000013
Number of H-Donors: 14
Number of H-Acceptors: 16
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Staphylococcus aureus | Staphylococcus aureus | MIC | 2.0 | ug.mL-1 | 10.1021/acs.jmedchem.6b00219 |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 4.0 | ug.mL-1 | 10.1021/acs.jmedchem.6b00219 |
| Staphylococcus simulans | Staphylococcus simulans | Activity | nan | None | 10.1021/acs.jmedchem.6b00219 |
| Staphylococcus simulans | Staphylococcus simulans | MIC | 1.0 | ug.mL-1 | 10.1021/acs.jmedchem.6b00219 |
| Staphylococcus simulans | Staphylococcus simulans | MIC | 4.0 | ug.mL-1 | 10.1021/acs.jmedchem.6b00219 |
| None | Unchecked | Activity | nan | None | 10.1021/acs.jmedchem.6b00219 |
| None | Unchecked | Kd | 7.3 | nM | 10.1021/acs.jmedchem.6b00219 |