Gnidilatin

Details

• 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

• 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

• 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

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

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

• Lasiosiphon kraussianus

Cross-Links

• PubChem: 320169
• LOTUS: LTS0186260
• wikiData: Q105160388