Murisolin

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	ea65b375-9446-4771-afa4-fdb712d09492
Taxonomy	Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
IUPAC Name	(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
SMILES (Canonical)	CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCCCCCCC(CC2=CC(OC2=O)C)O)O)O
SMILES (Isomeric)	CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O
InChI	InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-13-16-19-22-31(37)33-24-25-34(41-33)32(38)23-20-17-14-11-10-12-15-18-21-30(36)27-29-26-28(2)40-35(29)39/h26,28,30-34,36-38H,3-25,27H2,1-2H3/t28-,30+,31+,32+,33+,34+/m0/s1
InChI Key	PYNFAPLXMQHUNR-YZDQYAEISA-N
Popularity	12 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₅H₆₄O₆
Molecular Weight	580.90 g/mol
Exact Mass	580.47028976 g/mol
Topological Polar Surface Area (TPSA)	96.20 Å²
XlogP	10.30
Atomic LogP (AlogP)	8.09
H-Bond Acceptor	6
H-Bond Donor	3
Rotatable Bonds	26

Synonyms

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(+)-Murisolin

129683-96-1

CHEMBL81089

SCHEMBL13144123

CHEBI:176139

DTXSID401317589

(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one

(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-uran-5-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	+	0.9685	96.85%
Caco-2	-	0.8233	82.33%
Blood Brain Barrier	+	0.5355	53.55%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7433	74.33%
OATP2B1 inhibitior	-	0.5658	56.58%
OATP1B1 inhibitior	+	0.8758	87.58%
OATP1B3 inhibitior	+	0.9400	94.00%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7070	70.70%
BSEP inhibitior	+	0.6011	60.11%
P-glycoprotein inhibitior	+	0.5855	58.55%
P-glycoprotein substrate	-	0.6884	68.84%
CYP3A4 substrate	+	0.5760	57.60%
CYP2C9 substrate	-	0.6043	60.43%
CYP2D6 substrate	-	0.8694	86.94%
CYP3A4 inhibition	-	0.6168	61.68%
CYP2C9 inhibition	-	0.8834	88.34%
CYP2C19 inhibition	-	0.6454	64.54%
CYP2D6 inhibition	-	0.8954	89.54%
CYP1A2 inhibition	-	0.7870	78.70%
CYP2C8 inhibition	-	0.8523	85.23%
CYP inhibitory promiscuity	-	0.8548	85.48%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6002	60.02%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.8637	86.37%
Skin irritation	-	0.5384	53.84%
Skin corrosion	-	0.9287	92.87%
Ames mutagenesis	-	0.7637	76.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4637	46.37%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5770	57.70%
skin sensitisation	-	0.8111	81.11%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.7838	78.38%
Acute Oral Toxicity (c)	III	0.4485	44.85%
Estrogen receptor binding	+	0.6179	61.79%
Androgen receptor binding	-	0.4882	48.82%
Thyroid receptor binding	-	0.6547	65.47%
Glucocorticoid receptor binding	-	0.6004	60.04%
Aromatase binding	-	0.5121	51.21%
PPAR gamma	-	0.6176	61.76%
Honey bee toxicity	-	0.9480	94.80%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6403	64.03%
Fish aquatic toxicity	+	0.9718	97.18%

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	97.73%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.81%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.44%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.71%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.32%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.65%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.01%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.78%	97.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.93%	92.88%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.99%	93.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.46%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.00%	86.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.61%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.59%	90.71%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.98%	91.81%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	81.45%	85.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.05%	99.23%

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.