Inonofarnesane

Details

• Internal ID: dcd97aee-29d1-4417-870f-92342d411aee
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 3-[(E)-2-[(1S,4S)-4-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]ethenyl]-2H-furan-5-one
• InChI: InChI=1S/C15H20O3/c1-10-6-12(16)8-15(2,3)13(10)5-4-11-7-14(17)18-9-11/h4-5,7,12-13,16H,1,6,8-9H2,2-3H3/b5-4+/t12-,13-/m1/s1
• InChI Key: UIHDTNVVJIKGAY-IJWDBEHRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.38
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9900	99.00%
Caco-2	+	0.6897	68.97%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7711	77.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8958	89.58%
OATP1B3 inhibitior	+	0.9357	93.57%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7631	76.31%
P-glycoprotein inhibitior	-	0.9425	94.25%
P-glycoprotein substrate	-	0.7190	71.90%
CYP3A4 substrate	+	0.5552	55.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9040	90.40%
CYP3A4 inhibition	-	0.8694	86.94%
CYP2C9 inhibition	-	0.8765	87.65%
CYP2C19 inhibition	-	0.8184	81.84%
CYP2D6 inhibition	-	0.9466	94.66%
CYP1A2 inhibition	-	0.8150	81.50%
CYP2C8 inhibition	-	0.8545	85.45%
CYP inhibitory promiscuity	-	0.8845	88.45%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8544	85.44%
Carcinogenicity (trinary)	Non-required	0.5580	55.80%
Eye corrosion	-	0.9685	96.85%
Eye irritation	-	0.9128	91.28%
Skin irritation	-	0.6433	64.33%
Skin corrosion	-	0.9100	91.00%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4946	49.46%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.6770	67.70%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.7019	70.19%
Acute Oral Toxicity (c)	III	0.6712	67.12%
Estrogen receptor binding	-	0.6473	64.73%
Androgen receptor binding	+	0.5652	56.52%
Thyroid receptor binding	-	0.5284	52.84%
Glucocorticoid receptor binding	+	0.7840	78.40%
Aromatase binding	+	0.6699	66.99%
PPAR gamma	-	0.4838	48.38%
Honey bee toxicity	-	0.7791	77.91%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9586	95.86%

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	96.08%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.75%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.82%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.00%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	88.83%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.68%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.24%	99.23%
CHEMBL2581	P07339	Cathepsin D	84.17%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.76%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.77%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122211391
• LOTUS: LTS0045218
• wikiData: Q75068146