dimethyl 5-[2-(furan-3-yl)ethyl]-1-methyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1,4a-dicarboxylate

Details

• Internal ID: eb023733-0f21-4ebb-84d5-8a9a12af4341
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: dimethyl 5-[2-(furan-3-yl)ethyl]-1-methyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1,4a-dicarboxylate
• InChI: InChI=1S/C22H30O5/c1-15-6-9-18-21(2,19(23)25-3)11-5-12-22(18,20(24)26-4)17(15)8-7-16-10-13-27-14-16/h10,13-14,17-18H,1,5-9,11-12H2,2-4H3
• InChI Key: VBECWEPKNVSRNI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₅
• Molecular Weight: 374.50 g/mol
• Exact Mass: 374.20932405 g/mol
• Topological Polar Surface Area (TPSA): 65.70 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.32
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9909	99.09%
Caco-2	+	0.6991	69.91%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5329	53.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7749	77.49%
OATP1B3 inhibitior	+	0.8201	82.01%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.6203	62.03%
P-glycoprotein inhibitior	+	0.7406	74.06%
P-glycoprotein substrate	-	0.5973	59.73%
CYP3A4 substrate	+	0.6841	68.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7824	78.24%
CYP3A4 inhibition	+	0.6480	64.80%
CYP2C9 inhibition	-	0.6538	65.38%
CYP2C19 inhibition	-	0.5447	54.47%
CYP2D6 inhibition	-	0.9089	90.89%
CYP1A2 inhibition	+	0.5517	55.17%
CYP2C8 inhibition	+	0.6003	60.03%
CYP inhibitory promiscuity	+	0.6278	62.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6309	63.09%
Eye corrosion	-	0.9838	98.38%
Eye irritation	-	0.8900	89.00%
Skin irritation	-	0.7187	71.87%
Skin corrosion	-	0.9636	96.36%
Ames mutagenesis	-	0.7770	77.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7841	78.41%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.6643	66.43%
skin sensitisation	-	0.7227	72.27%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.8557	85.57%
Acute Oral Toxicity (c)	III	0.6791	67.91%
Estrogen receptor binding	+	0.7871	78.71%
Androgen receptor binding	+	0.7082	70.82%
Thyroid receptor binding	+	0.6141	61.41%
Glucocorticoid receptor binding	+	0.7754	77.54%
Aromatase binding	+	0.5842	58.42%
PPAR gamma	+	0.6037	60.37%
Honey bee toxicity	-	0.8886	88.86%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.64%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.55%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.70%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.45%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.80%	96.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.13%	92.62%
CHEMBL233	P35372	Mu opioid receptor	86.26%	97.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.60%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.58%	86.33%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.61%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.01%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	80.72%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.61%	94.00%

Plants that contains it

• Sciadopitys verticillata

Cross-Links

• PubChem: 163004948
• LOTUS: LTS0238189
• wikiData: Q105283187