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3-deoxo-4b-deoxypaxilline

AlkaPlorer ID: AK051066

Synonym: '3-deoxo-4b-deoxypaxilline', 'Indole-diterpenoid 1'

IUPAC Name: 2-[(1S,2S,5S,7S,11R,14S)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-7-yl]propan-2-ol

Structure

SMILES: CC(C)(O)[C@@H]1CC=C2[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/C27H35NO2/c1-25(2,29)23-12-10-18-20-11-9-16-15-19-17-7-5-6-8-21(17)28-24(19)27(16,4)26(20,3)14-13-22(18)30-23/h5-8,10,16,20,22-23,28-29H,9,11-15H2,1-4H3/t16-,20-,22-,23-,26-,27+/m0/s1

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InChIKey: FDYCJJJTQUSEOV-HEPDKZGESA-N

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Source

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

Properties Information

Molecule Weight: 405.5820000000001

TPSA？: 45.25

MolLogP？: 5.662800000000006

Number of H-Donors: 2

Number of H-Acceptors: 2

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A549 Activity nan None 10.1021/acs.jnatprod.9b00620
Homo sapiens Dual specificity protein phosphatase 3 Inhibition nan % 10.1021/acs.jnatprod.9b00620
Homo sapiens HeLa Activity nan None 10.1021/acs.jnatprod.9b00620
Homo sapiens K562 Activity nan None 10.1021/acs.jnatprod.9b00620
Homo sapiens SGC-7901 Activity nan None 10.1021/acs.jnatprod.9b00620
Influenza A virus (A/Puerto Rico/8/1934(H1N1)) Influenza A virus (A/Puerto Rico/8/1934(H1N1)) IC50 28300.0 nM 10.1021/np400304q

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT004957 CC(C)(O)[C@@H]1CC=C2[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]2O[C@@]23[C@H](CC[C@@]2(C)[C@H]3CC[C@H]3Cc4c([nH]c5ccccc45)[C@@]32C)O1 R10570
AKRT004958 CC(C)(O)[C@@H]1CC=C2[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1>>CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=C[C@H]1O R10357
AKRT004959 CC(C)(O)[C@@H]1CC=C2[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1>>CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@@]4(C)c5[nH]c6ccccc6c5C[C@@H]4CC[C@@]3(O)[C@]23O[C@@H]3[C@@H]1O R10379
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