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

Details

• Internal ID: 3c44ae6d-bab8-4e1e-a23e-338e4e64c800
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: 5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
• InChI: InChI=1S/C20H28O2/c1-15-5-8-18-19(2,14-21)10-4-11-20(18,3)17(15)7-6-16-9-12-22-13-16/h9,12-14,17-18H,1,4-8,10-11H2,2-3H3
• InChI Key: BMPWQOYACRQNQJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₂
• Molecular Weight: 300.40 g/mol
• Exact Mass: 300.208930132 g/mol
• Topological Polar Surface Area (TPSA): 30.20 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 5.19
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.8588	85.88%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Plasma membrane	0.5372	53.72%
OATP2B1 inhibitior	-	0.8608	86.08%
OATP1B1 inhibitior	+	0.7001	70.01%
OATP1B3 inhibitior	+	0.8859	88.59%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.4921	49.21%
P-glycoprotein inhibitior	-	0.6852	68.52%
P-glycoprotein substrate	-	0.7317	73.17%
CYP3A4 substrate	+	0.6437	64.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6910	69.10%
CYP3A4 inhibition	-	0.5059	50.59%
CYP2C9 inhibition	-	0.7454	74.54%
CYP2C19 inhibition	+	0.6873	68.73%
CYP2D6 inhibition	-	0.8908	89.08%
CYP1A2 inhibition	+	0.6870	68.70%
CYP2C8 inhibition	+	0.5832	58.32%
CYP inhibitory promiscuity	+	0.7261	72.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5212	52.12%
Eye corrosion	-	0.9711	97.11%
Eye irritation	-	0.9510	95.10%
Skin irritation	-	0.6847	68.47%
Skin corrosion	-	0.9582	95.82%
Ames mutagenesis	-	0.6270	62.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8994	89.94%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5926	59.26%
skin sensitisation	+	0.5890	58.90%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7786	77.86%
Acute Oral Toxicity (c)	III	0.7207	72.07%
Estrogen receptor binding	+	0.8192	81.92%
Androgen receptor binding	+	0.6951	69.51%
Thyroid receptor binding	+	0.7424	74.24%
Glucocorticoid receptor binding	+	0.7655	76.55%
Aromatase binding	+	0.6479	64.79%
PPAR gamma	+	0.5774	57.74%
Honey bee toxicity	-	0.8756	87.56%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
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	96.05%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.98%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.72%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.12%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.59%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.98%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.92%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.47%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	83.19%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.86%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.07%	94.80%

Plants that contains it

• Ruppia maritima

Cross-Links

• PubChem: 85257327
• LOTUS: LTS0269948
• wikiData: Q104938494