Negunfurol

Details

• Internal ID: d6a3b932-9370-4fb7-bc79-1d443e8f98a1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3S,5E)-6-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhexa-1,5-dien-3-ol
• SMILES (Canonical): CC1(CCC(O1)C(C)(C)O)C=CCC(C)(C=C)O
• SMILES (Isomeric): C[C@@]1(CC[C@@H](O1)C(C)(C)O)/C=C/C[C@@](C)(C=C)O
• InChI: InChI=1S/C15H26O3/c1-6-14(4,17)9-7-10-15(5)11-8-12(18-15)13(2,3)16/h6-7,10,12,16-17H,1,8-9,11H2,2-5H3/b10-7+/t12-,14-,15+/m1/s1
• InChI Key: BAEXUXXJQFAXLI-DTSCTTNPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.58
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9744	97.44%
Caco-2	+	0.7667	76.67%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5058	50.58%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.8870	88.70%
OATP1B3 inhibitior	+	0.9303	93.03%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8568	85.68%
P-glycoprotein inhibitior	-	0.9383	93.83%
P-glycoprotein substrate	-	0.9057	90.57%
CYP3A4 substrate	+	0.6143	61.43%
CYP2C9 substrate	-	0.6133	61.33%
CYP2D6 substrate	-	0.7666	76.66%
CYP3A4 inhibition	-	0.7706	77.06%
CYP2C9 inhibition	-	0.7735	77.35%
CYP2C19 inhibition	-	0.7115	71.15%
CYP2D6 inhibition	-	0.9256	92.56%
CYP1A2 inhibition	-	0.7379	73.79%
CYP2C8 inhibition	-	0.6325	63.25%
CYP inhibitory promiscuity	-	0.7835	78.35%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7528	75.28%
Carcinogenicity (trinary)	Non-required	0.6449	64.49%
Eye corrosion	-	0.9270	92.70%
Eye irritation	-	0.7627	76.27%
Skin irritation	-	0.5735	57.35%
Skin corrosion	-	0.8775	87.75%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6592	65.92%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6149	61.49%
skin sensitisation	+	0.6516	65.16%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.5641	56.41%
Acute Oral Toxicity (c)	III	0.7421	74.21%
Estrogen receptor binding	-	0.7340	73.40%
Androgen receptor binding	-	0.7941	79.41%
Thyroid receptor binding	+	0.6285	62.85%
Glucocorticoid receptor binding	-	0.5119	51.19%
Aromatase binding	-	0.5784	57.84%
PPAR gamma	-	0.5433	54.33%
Honey bee toxicity	-	0.8153	81.53%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.7847	78.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.43%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.46%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.01%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.54%	96.61%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.16%	90.93%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	85.08%	97.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.88%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.46%	92.62%
CHEMBL1871	P10275	Androgen Receptor	82.96%	96.43%
CHEMBL259	P32245	Melanocortin receptor 4	82.36%	95.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.54%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.25%	100.00%

Plants that contains it

• Vitex negundo

Cross-Links

• PubChem: 163184208
• LOTUS: LTS0236795
• wikiData: Q104922141