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Paspaline B

AlkaPlorer ID: AK338876

Synonym: None

IUPAC Name: (1S,2S,5S,7S,10R,11R,14S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraene-10-carbaldehyde

Structure

SMILES: CC(C)(O)[C@@H]1CC[C@]2(C=O)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2CC4=C(NC5=CC=CC=C45)[C@@]23C)O1

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InChI: InChI=1S/C28H37NO3/c1-25(2,31)22-12-14-28(16-30)21-10-9-17-15-19-18-7-5-6-8-20(18)29-24(19)27(17,4)26(21,3)13-11-23(28)32-22/h5-8,16-17,21-23,29,31H,9-15H2,1-4H3/t17-,21+,22-,23-,26-,27+,28+/m0/s1

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InChIKey: AYNSNFZADBZRGD-QEXKWOBCSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Penicillium paxilli Penicillium Aspergillaceae Eurotiales Eurotiomycetes Ascomycota Fungi Eukaryota

Properties Information

Molecule Weight: 435.6080000000002

TPSA？: 62.31999999999999

MolLogP？: 5.311800000000005

Number of H-Donors: 2

Number of H-Acceptors: 3

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A549 Activity None None 10.1021/acs.jnatprod.9b00620
Homo sapiens Dual specificity protein phosphatase 3 Inhibition None % 10.1021/acs.jnatprod.9b00620
Homo sapiens HeLa Activity None None 10.1021/acs.jnatprod.9b00620
Homo sapiens K562 Activity None None 10.1021/acs.jnatprod.9b00620
Homo sapiens SGC-7901 Activity None None 10.1021/acs.jnatprod.9b00620

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT004960 CC(C)(O)[C@@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1>>CC(C)(O)[C@@H]1CC[C@]2(C=O)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1 R10371
AKRT004964 CC(C)(O)[C@@H]1CC[C@]2(C=O)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1>>CC(C)(O)[C@@H]1CC=C2[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1 R10356
AKRT004965 CC(C)(O)[C@@H]1CC[C@]2(C=O)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1>>CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C=O)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1 R10372
AKRT004966 CC(C)(O)[C@@H]1CC[C@]2(C=O)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1>>O=CO R10356