Gnidilatin

Details

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Internal ID ac685eef-f7fc-40ee-b129-59274e9041bf
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
IUPAC Name [(1R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate
SMILES (Canonical) CCCCCCCCCC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C(=C)C)OC(=O)C7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO
SMILES (Isomeric) CCCCCCCCC[C@]12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6(C([C@@]4(O1)[C@@H]([C@H]([C@@]3(O2)C(=C)C)OC(=O)C7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO
InChI InChI=1S/C37H48O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h12-14,16-17,19,23,25-26,28-30,32,38,41-42H,2,6-11,15,18,20H2,1,3-5H3/t23-,25?,26+,28-,29+,30-,32-,33+,34-,35-,36+,37+/m1/s1
InChI Key MAKBJYBPYTYDBJ-FHKUGACWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H48O10
Molecular Weight 652.80 g/mol
Exact Mass 652.32474772 g/mol
Topological Polar Surface Area (TPSA) 144.00 Ų
XlogP 5.80

Synonyms

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Gnidilatin
NSC-266489
GNIDIA LATIFOLIA B644130K211
DTXSID10975614
NSC266489
5,5a-Dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-2-nonyl-6-oxo-10a-(prop-1-en-2-yl)-3a,3c,4a,5,5a,6,8a,9,10,10a-decahydro-2H,3bH-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-10-yl benzoate

2D Structure

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2D Structure of Gnidilatin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 98.32% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.81% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.59% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 95.15% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 94.94% 90.17%
CHEMBL1951 P21397 Monoamine oxidase A 94.43% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.84% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 92.81% 98.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.97% 99.17%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 88.67% 83.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.59% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 87.72% 83.82%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.40% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.52% 96.95%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.09% 94.62%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 84.06% 85.94%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.83% 92.08%
CHEMBL3401 O75469 Pregnane X receptor 82.50% 94.73%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 82.08% 87.67%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.28% 96.90%
CHEMBL5028 O14672 ADAM10 80.12% 97.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Lasiosiphon kraussianus

Cross-Links

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PubChem 320169
LOTUS LTS0186260
wikiData Q105160388