Verticillin A
AlkaPlorer ID: AK091269
Synonym: 'Verticillin A', '(+)-Verticillin A'
IUPAC Name: (1S,2R,3R,11S,14S)-2-hydroxy-3-[(1R,2R,3R,11S,14R)-2-hydroxy-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
Structure
SMILES: CN1C(=O)[C@]23SS[C@@]1(C)C(=O)N2[C@@H]1NC2=CC=CC=C2[C@]1([C@]12C4=CC=CC=C4N[C@H]1N1C(=O)[C@@]4(C)SS[C@@]1(C(=O)N4C)[C@@H]2O)[C@H]3O
InChI: InChI=1S/C30H28N6O6S4/c1-25-21(39)35-19-27(13-9-5-7-11-15(13)31-19,17(37)29(35,45-43-25)23(41)33(25)3)28-14-10-6-8-12-16(14)32-20(28)36-22(40)26(2)34(4)24(42)30(36,18(28)38)46-44-26/h5-12,17-20,31-32,37-38H,1-4H3/t17-,18-,19+,20+,25-,26+,27+,28+,29-,30+/m1/s1
InChIKey: IMGTYEJTVRXGLW-CHNFQBAUSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Xanthium strumarium | Xanthium | Asteraceae | Asterales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 696.8580000000003
TPSA？: 145.76
MolLogP？: 1.3307999999999995
Number of H-Donors: 4
Number of H-Acceptors: 12
RingCount: 12
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|