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scoparasin B

AlkaPlorer ID: AK060286

Synonym: None

IUPAC Name: (1S,5E,7R,9S,11E,13S,14S,15R,16S,17S,18S)-7,14,15-trihydroxy-18-[(4-methoxyphenyl)methyl]-7,9,15,16-tetramethyl-2,4-dioxa-19-azatricyclo[11.7.0.01,17]icosa-5,11-diene-3,8,20-trione

Structure

SMILES: COC1=CC=C(C[C@@H]2N=C(O)[C@@]34OC(=O)O/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]3[C@H](O)[C@](C)(O)[C@@H](C)[C@@H]24)C=C1

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InChI: InChI=1S/C29H37NO9/c1-16-7-6-8-20-24(32)28(4,36)17(2)22-21(15-18-9-11-19(37-5)12-10-18)30-25(33)29(20,22)39-26(34)38-14-13-27(3,35)23(16)31/h6,8-14,16-17,20-22,24,32,35-36H,7,15H2,1-5H3,(H,30,33)/b8-6+,14-13+/t16-,17-,20-,21-,22-,24-,27+,28+,29+/m0/s1

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InChIKey: YXSYADYLBHSOLA-PZOHNQLKSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
None Scoparia Crambidae Lepidoptera Insecta Arthropoda Metazoa Eukaryota

Properties Information

Molecule Weight: 543.6130000000003

TPSA？: 155.11

MolLogP？: 2.8922000000000008

Number of H-Donors: 4

Number of H-Acceptors: 9

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Gallus gallus Gallus gallus Activity nan None 10.1021/acs.jnatprod.2c00979
Homo sapiens HMEC-1 Activity 100.0 % 10.1021/acs.jnatprod.2c00979
Homo sapiens HMEC-1 Activity nan None 10.1021/acs.jnatprod.2c00979
Homo sapiens HUVEC Activity 100.0 % 10.1021/acs.jnatprod.2c00979
Homo sapiens HUVEC Activity nan None 10.1021/acs.jnatprod.2c00979
Homo sapiens NCI-H1299 Activity 190.09 mm3 10.1021/acs.jnatprod.2c00979
Homo sapiens NCI-H1299 Activity 559.86 mm3 10.1021/acs.jnatprod.2c00979
Homo sapiens NCI-H1299 Activity nan None 10.1021/acs.jnatprod.2c00979
Homo sapiens NCI-H1299 Inhibition nan % 10.1021/acs.jnatprod.2c00979
Homo sapiens NCI-H460 IC50 3900.0 nM 10.1021/acs.jnatprod.2c00979
Homo sapiens Platelet-derived growth factor receptor beta Inhibition nan % 10.1021/acs.jnatprod.2c00979
Homo sapiens Vascular endothelial growth factor receptor 2 Inhibition nan % 10.1021/acs.jnatprod.2c00979
Mus musculus Mus musculus Inhibition nan % 10.1021/acs.jnatprod.2c00979
Nannizzia gypsea Nannizzia gypsea MIC 30300.0 nM 10.1021/np0600649
Rattus norvegicus Rattus norvegicus Activity nan None 10.1021/acs.jnatprod.2c00979
None ADMET Activity nan None 10.1021/acs.jnatprod.2c00979
None Unchecked Activity nan None 10.1021/acs.jnatprod.2c00979
None Unchecked Inhibition nan % 10.1021/acs.jnatprod.2c00979

Metabolism Information