Motrilin

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	947b725b-7e8d-453c-b597-3924b6921b7b
Taxonomy	Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
IUPAC Name	(2S)-4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,6S)-1,6-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one
SMILES (Canonical)	CCCCCC(CCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCCCC3=CC(OC3=O)C)O)O)O
SMILES (Isomeric)	CCCCC[C@@H](CCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCCC3=C[C@@H](OC3=O)C)O)O)O
InChI	InChI=1S/C37H66O7/c1-3-4-13-19-30(38)20-16-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-15-12-10-8-6-5-7-9-11-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32-,33+,34+,35+,36+/m0/s1
InChI Key	XZNOZEYKFBKGEY-AUDZWCKFSA-N
Popularity	4 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₇H₆₆O₇
Molecular Weight	622.90 g/mol
Exact Mass	622.48085444 g/mol
Topological Polar Surface Area (TPSA)	105.00 Å²
XlogP	9.30
Atomic LogP (AlogP)	7.86
H-Bond Acceptor	7
H-Bond Donor	3
Rotatable Bonds	25

Synonyms

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CHEMBL66691

SCHEMBL11961381

DTXSID50930146

138551-27-6

BDBM50369751

Q43184772

3-{13-[5'-(1,6-Dihydroxyundecyl)[2,2'-bioxolan]-5-yl]-13-hydroxytridecyl}-5-methylfuran-2(5H)-one

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9762	97.62%
Caco-2	-	0.8241	82.41%
Blood Brain Barrier	+	0.5105	51.05%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7725	77.25%
OATP2B1 inhibitior	-	0.5634	56.34%
OATP1B1 inhibitior	+	0.8725	87.25%
OATP1B3 inhibitior	+	0.9352	93.52%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6044	60.44%
P-glycoprotein inhibitior	+	0.6353	63.53%
P-glycoprotein substrate	-	0.5465	54.65%
CYP3A4 substrate	+	0.6274	62.74%
CYP2C9 substrate	-	0.6043	60.43%
CYP2D6 substrate	-	0.8694	86.94%
CYP3A4 inhibition	-	0.7070	70.70%
CYP2C9 inhibition	-	0.8653	86.53%
CYP2C19 inhibition	-	0.6620	66.20%
CYP2D6 inhibition	-	0.9054	90.54%
CYP1A2 inhibition	-	0.7836	78.36%
CYP2C8 inhibition	-	0.6595	65.95%
CYP inhibitory promiscuity	-	0.8039	80.39%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5983	59.83%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.8731	87.31%
Skin irritation	-	0.5841	58.41%
Skin corrosion	-	0.9323	93.23%
Ames mutagenesis	-	0.6937	69.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.3812	38.12%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5791	57.91%
skin sensitisation	-	0.8256	82.56%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.8185	81.85%
Acute Oral Toxicity (c)	III	0.4228	42.28%
Estrogen receptor binding	+	0.7384	73.84%
Androgen receptor binding	+	0.5397	53.97%
Thyroid receptor binding	-	0.6331	63.31%
Glucocorticoid receptor binding	-	0.5890	58.90%
Aromatase binding	+	0.5638	56.38%
PPAR gamma	-	0.5183	51.83%
Honey bee toxicity	-	0.9251	92.51%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9781	97.81%

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.90%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.21%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.33%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.85%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.42%	94.73%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	90.30%	85.94%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.52%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.36%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.94%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.67%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.04%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.71%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.66%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.04%	93.56%

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.