[5-[2-(furan-3-yl)ethyl]-2-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-methylbut-2-enoate

Details

• Internal ID: 01a008cf-13fc-476b-af35-2c93d930cf3c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: [5-[2-(furan-3-yl)ethyl]-2-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-methylbut-2-enoate
• InChI: InChI=1S/C25H36O4/c1-6-17(2)23(27)29-16-25(5)21-10-7-18(3)20(9-8-19-12-14-28-15-19)24(21,4)13-11-22(25)26/h6,12,14-15,20-22,26H,3,7-11,13,16H2,1-2,4-5H3
• InChI Key: LPOCEICDLOVGPQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₆O₄
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.26135963 g/mol
• Topological Polar Surface Area (TPSA): 59.70 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.47
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	+	0.6268	62.68%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7292	72.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7625	76.25%
OATP1B3 inhibitior	+	0.8850	88.50%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9748	97.48%
P-glycoprotein inhibitior	+	0.6132	61.32%
P-glycoprotein substrate	-	0.6813	68.13%
CYP3A4 substrate	+	0.7182	71.82%
CYP2C9 substrate	-	0.8114	81.14%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	+	0.6699	66.99%
CYP2C9 inhibition	+	0.5179	51.79%
CYP2C19 inhibition	+	0.5260	52.60%
CYP2D6 inhibition	-	0.9302	93.02%
CYP1A2 inhibition	+	0.5298	52.98%
CYP2C8 inhibition	+	0.6946	69.46%
CYP inhibitory promiscuity	-	0.7038	70.38%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6145	61.45%
Eye corrosion	-	0.9930	99.30%
Eye irritation	-	0.9197	91.97%
Skin irritation	+	0.5146	51.46%
Skin corrosion	-	0.9515	95.15%
Ames mutagenesis	-	0.6770	67.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8674	86.74%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.8741	87.41%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6375	63.75%
Acute Oral Toxicity (c)	I	0.3675	36.75%
Estrogen receptor binding	+	0.7921	79.21%
Androgen receptor binding	+	0.7358	73.58%
Thyroid receptor binding	+	0.6316	63.16%
Glucocorticoid receptor binding	+	0.8377	83.77%
Aromatase binding	+	0.7003	70.03%
PPAR gamma	+	0.5286	52.86%
Honey bee toxicity	-	0.7687	76.87%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	98.21%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.91%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.33%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.44%	89.00%
CHEMBL2581	P07339	Cathepsin D	88.01%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.26%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.46%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.30%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.29%	96.09%
CHEMBL5028	O14672	ADAM10	84.18%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.77%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.40%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	80.28%	94.73%

Plants that contains it

• Gutierrezia grandis

Cross-Links

• PubChem: 163012201
• LOTUS: LTS0008557
• wikiData: Q105155285