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Paspalicine

AlkaPlorer ID: AK059661

Synonym: ''

IUPAC Name: (1S,4S,5S,16S,19R,23R)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one

Structure

SMILES: CC1(C)O[C@@]23CC[C@@]4(C)[C@@H](CC[C@H]5CC6=C(NC7=CC=CC=C67)[C@@]54C)C2=CC(=O)[C@@H]1O3

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InChI: InChI=1S/C27H31NO3/c1-24(2)23-21(29)14-19-18-10-9-15-13-17-16-7-5-6-8-20(16)28-22(17)26(15,4)25(18,3)11-12-27(19,30-23)31-24/h5-8,14-15,18,23,28H,9-13H2,1-4H3/t15-,18-,23-,25-,26+,27-/m0/s1

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InChIKey: HSFKQYJRJBEWKH-XTHGXZEWSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Claviceps paspali Claviceps Clavicipitaceae Hypocreales Sordariomycetes Ascomycota Fungi Eukaryota

Properties Information

Molecule Weight: 417.54900000000015

TPSA？: 51.32000000000001

MolLogP？: 5.207400000000005

Number of H-Donors: 1

Number of H-Acceptors: 3

RingCount: 7

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT004977 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>>CC1(C)O[C@@]23CC[C@@]4(C)[C@@H](CC[C@H]5Cc6c([nH]c7ccccc67)[C@@]54C)C2=CC(=O)[C@@H]1O3 RXN-15737
AKRT006851 CC1(C)O[C@@]23CC[C@@]4(C)[C@@H](CC[C@H]5Cc6c([nH]c7ccccc67)[C@@]54C)C2=CC(=O)[C@@H]1O3>>CC1(C)O[C@@]23CC[C@@]4(C)[C@@](O)(CC[C@H]5Cc6c([nH]c7ccccc67)[C@@]54C)C2=CC(=O)[C@@H]1O3 RXN-15738