19-hydroxypenitrem A
AlkaPlorer ID: AK097257
Synonym: None
IUPAC Name: (1R,2S,5S,6S,8R,9S,10R,12S,15R,16S,25R,27S,28R)-21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19,21,29-tetraene-2,5,9,28-tetrol
Structure
SMILES: C=C(C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@@]4(O)[C@@H]5OC(C)(C)[C@H]6C[C@@H]7C(=C)CC8=C(Cl)C=C9NC(=C5C9=C8[C@@]76O)[C@]34C)[C@]23O[C@@H]3[C@H]1O
InChI: InChI=1S/C37H44ClNO7/c1-15(2)27-26(40)30-37(46-30)22(44-27)8-9-32(6)33(7)28-24-23-20(39-28)14-19(38)17-12-16(3)18-13-21(36(18,43)25(17)23)31(4,5)45-29(24)34(33,41)10-11-35(32,37)42/h14,18,21-22,26-27,29-30,39-43H,1,3,8-13H2,2,4-7H3/t18-,21-,22+,26+,27-,29-,30-,32-,33-,34-,35+,36-,37+/m1/s1
InChIKey: UHWWOHUHKKMDGI-VQJUMKOMSA-N
Reference
New indole-diterpenoids from the algal-associated fungus Aspergillus nidulans
PubChem CID: 122206368
LOTUS: LTS0109193
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aspergillus nidulans | Aspergillus | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 650.2120000000003
TPSA？: 127.70000000000002
MolLogP？: 4.776600000000006
Number of H-Donors: 5
Number of H-Acceptors: 7
RingCount: 10
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | ADMET | LD50 | 3.2 | uM | 10.1016/j.ejmech.2020.112860 |