3-[2-(5,5,8a-Trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)ethenyl]furan

Details

• Internal ID: 8df4bd3a-a8aa-44e7-8d73-84b42d24360a
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 3-[2-(5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)ethenyl]furan
• SMILES (Canonical): CC1(CCCC2(C1CCCC2C=CC3=COC=C3)C)C
• SMILES (Isomeric): CC1(CCCC2(C1CCCC2C=CC3=COC=C3)C)C
• InChI: InChI=1S/C19H28O/c1-18(2)11-5-12-19(3)16(6-4-7-17(18)19)9-8-15-10-13-20-14-15/h8-10,13-14,16-17H,4-7,11-12H2,1-3H3
• InChI Key: STILUCCUBLROHD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O
• Molecular Weight: 272.40 g/mol
• Exact Mass: 272.214015512 g/mol
• Topological Polar Surface Area (TPSA): 13.10 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 5.93
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.8844	88.44%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Plasma membrane	0.4118	41.18%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.7783	77.83%
OATP1B3 inhibitior	+	0.9307	93.07%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8334	83.34%
P-glycoprotein inhibitior	-	0.7977	79.77%
P-glycoprotein substrate	-	0.8934	89.34%
CYP3A4 substrate	+	0.5885	58.85%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7340	73.40%
CYP3A4 inhibition	-	0.8462	84.62%
CYP2C9 inhibition	-	0.7693	76.93%
CYP2C19 inhibition	+	0.6358	63.58%
CYP2D6 inhibition	-	0.9114	91.14%
CYP1A2 inhibition	-	0.6225	62.25%
CYP2C8 inhibition	+	0.5256	52.56%
CYP inhibitory promiscuity	+	0.5790	57.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.4238	42.38%
Eye corrosion	-	0.9565	95.65%
Eye irritation	-	0.9732	97.32%
Skin irritation	-	0.7005	70.05%
Skin corrosion	-	0.9536	95.36%
Ames mutagenesis	-	0.7370	73.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8424	84.24%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5033	50.33%
skin sensitisation	+	0.6283	62.83%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.5248	52.48%
Acute Oral Toxicity (c)	III	0.6737	67.37%
Estrogen receptor binding	+	0.6594	65.94%
Androgen receptor binding	-	0.6165	61.65%
Thyroid receptor binding	+	0.7433	74.33%
Glucocorticoid receptor binding	-	0.5655	56.55%
Aromatase binding	+	0.6622	66.22%
PPAR gamma	-	0.6052	60.52%
Honey bee toxicity	-	0.8911	89.11%
Biodegradation	-	0.8000	80.00%
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	96.07%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.57%	97.09%
CHEMBL2039	P27338	Monoamine oxidase B	90.94%	92.51%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.61%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.35%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.61%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.84%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.23%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.14%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	82.45%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.17%	86.33%

Plants that contains it

• Hedychium villosum

Cross-Links

• PubChem: 162888560
• LOTUS: LTS0253897
• wikiData: Q105260269