malyngamide I acetate

Details

• Internal ID: 2349b794-24c6-4b71-ab77-1ed5c1734388
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: [(1S,3R,4R,6S)-6-[(Z)-1-chloro-3-[[(E,7S)-7-methoxytetradec-4-enoyl]-methylamino]prop-1-en-2-yl]-4-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
• SMILES (Canonical): CCCCCCCC(CC=CCCC(=O)N(C)CC(=CCl)C12C(O1)CC(C(C2=O)C)OC(=O)C)OC
• SMILES (Isomeric): CCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C/Cl)/[C@@]12[C@@H](O1)C[C@H]([C@H](C2=O)C)OC(=O)C)OC
• InChI: InChI=1S/C28H44ClNO6/c1-6-7-8-9-11-14-23(34-5)15-12-10-13-16-26(32)30(4)19-22(18-29)28-25(36-28)17-24(35-21(3)31)20(2)27(28)33/h10,12,18,20,23-25H,6-9,11,13-17,19H2,1-5H3/b12-10+,22-18-/t20-,23+,24-,25+,28+/m1/s1
• InChI Key: PBSMCFLXUIGLJN-PMETZGSZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₄ClNO₆
• Molecular Weight: 526.10 g/mol
• Exact Mass: 525.2857158 g/mol
• Topological Polar Surface Area (TPSA): 85.40 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.35
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9610	96.10%
Caco-2	-	0.6874	68.74%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5588	55.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8103	81.03%
OATP1B3 inhibitior	+	0.9330	93.30%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9204	92.04%
P-glycoprotein inhibitior	+	0.8232	82.32%
P-glycoprotein substrate	+	0.6674	66.74%
CYP3A4 substrate	+	0.7255	72.55%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.8587	85.87%
CYP3A4 inhibition	-	0.7370	73.70%
CYP2C9 inhibition	-	0.8112	81.12%
CYP2C19 inhibition	-	0.6832	68.32%
CYP2D6 inhibition	-	0.8839	88.39%
CYP1A2 inhibition	-	0.6649	66.49%
CYP2C8 inhibition	+	0.4529	45.29%
CYP inhibitory promiscuity	-	0.9415	94.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7644	76.44%
Carcinogenicity (trinary)	Non-required	0.4837	48.37%
Eye corrosion	-	0.9824	98.24%
Eye irritation	-	0.9493	94.93%
Skin irritation	-	0.7539	75.39%
Skin corrosion	-	0.9200	92.00%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6919	69.19%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.7936	79.36%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.6367	63.67%
Acute Oral Toxicity (c)	III	0.5969	59.69%
Estrogen receptor binding	+	0.7417	74.17%
Androgen receptor binding	+	0.6025	60.25%
Thyroid receptor binding	-	0.5860	58.60%
Glucocorticoid receptor binding	+	0.7694	76.94%
Aromatase binding	-	0.5400	54.00%
PPAR gamma	-	0.5182	51.82%
Honey bee toxicity	-	0.6870	68.70%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7469	74.69%
Fish aquatic toxicity	+	0.9379	93.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.42%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.67%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	96.68%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.92%	91.11%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	94.13%	94.08%
CHEMBL299	P17252	Protein kinase C alpha	93.95%	98.03%
CHEMBL2581	P07339	Cathepsin D	92.60%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	92.26%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	92.02%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.79%	94.45%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	91.15%	95.71%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	90.62%	96.25%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	89.71%	98.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.40%	90.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.32%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.75%	93.56%
CHEMBL1937	Q92769	Histone deacetylase 2	88.75%	94.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.25%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.22%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.11%	97.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.06%	92.86%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.57%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.42%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.30%	93.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	84.83%	95.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.52%	97.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.81%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.69%	95.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.43%	96.90%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.39%	97.29%
CHEMBL2474	P53582	Methionine aminopeptidase 1	82.86%	97.09%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.27%	91.81%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.78%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.33%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.19%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.02%	95.50%

Plants that contains it

• Cinnamomum camphora

Cross-Links

• PubChem: 6440420
• NPASS: NPC64895
• LOTUS: LTS0025237
• wikiData: Q77504173