Destruxin-A4 chlorohydrin
AlkaPlorer ID: AK016932
Synonym: 'Destruxin-A4 chlorohydrin'
IUPAC Name: (10S,13S,16S,19S)-13,16-bis[(2S)-butan-2-yl]-3-(3-chloro-2-hydroxypropyl)-10,11,14-trimethyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)C(CC(O)CCl)OC(=O)CCN=C(O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C1=O
InChI: InChI=1S/C30H50ClN5O8/c1-8-17(3)24-29(42)35(7)25(18(4)9-2)30(43)34(6)19(5)26(39)32-13-12-23(38)44-22(15-20(37)16-31)28(41)36-14-10-11-21(36)27(40)33-24/h17-22,24-25,37H,8-16H2,1-7H3,(H,32,39)(H,33,40)/t17-,18-,19-,20?,21-,22?,24-,25-/m0/s1
InChIKey: OHKVAKWSVKDPHP-KORLZQGMSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 644.21
TPSA？: 172.64
MolLogP？: 2.330400000000002
Number of H-Donors: 3
Number of H-Acceptors: 8
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Hep 3B2 | Activity | 0.2 | uM | 10.1021/np970475c |
| Homo sapiens | Hep 3B2 | Activity | 36.0 | mU/ml | 10.1021/np970475c |
| Homo sapiens | Hep 3B2 | Ratio | 28.0 | None | 10.1021/np970475c |
| None | NON-PROTEIN TARGET | Activity | nan | None | 10.1021/np970475c |