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10β-hydroxy-13-desoxypaxilline

AlkaPlorer ID: AK028510

Synonym: None

IUPAC Name: (1S,2S,5S,7S,8R,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-9,16(24),17,19,21-pentaen-8-ol

Structure

SMILES: CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4CC5=C(NC6=CC=CC=C56)[C@@]43C)C2=C[C@H]1O

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InChI: InChI=1S/C27H35NO3/c1-25(2,30)24-21(29)14-18-19-10-9-15-13-17-16-7-5-6-8-20(16)28-23(17)27(15,4)26(19,3)12-11-22(18)31-24/h5-8,14-15,19,21-22,24,28-30H,9-13H2,1-4H3/t15-,19-,21+,22-,24-,26-,27+/m0/s1

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InChIKey: FROHWGGMFSFTTA-PEYQONPESA-N

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Source

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

Properties Information

Molecule Weight: 421.5810000000001

TPSA？: 65.48

MolLogP？: 4.633600000000005

Number of H-Donors: 3

Number of H-Acceptors: 3

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A2780 IC50 28500.0 nM 10.1021/acs.jnatprod.8b00723
Homo sapiens HEK293 IC50 nan None 10.1021/acs.jnatprod.8b00723
Homo sapiens J82 IC50 nan None 10.1021/acs.jnatprod.8b00723
Mus musculus L5178Y IC50 nan None 10.1021/acs.jnatprod.8b00723

Metabolism Information

AKRT ID Reaction Reaction Link ID
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
AKRT004962 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]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=C[C@H]1O RXN-15499
AKRT004978 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>>CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O RXN-15500