Fuscoatrol A

Details

• Internal ID: 0b69c6d4-affb-47a7-b576-b675b826d9c2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1S,2S,4E,6R,7E,9R)-8-(hydroxymethyl)-6-methoxy-4,11,11-trimethylbicyclo[7.2.0]undeca-4,7-diene-1,2-diol
• InChI: InChI=1S/C16H26O4/c1-10-5-12(20-4)7-11(9-17)13-8-15(2,3)16(13,19)14(18)6-10/h5,7,12-14,17-19H,6,8-9H2,1-4H3/b10-5+,11-7-/t12-,13-,14+,16-/m1/s1
• InChI Key: IHRCOSCEJNPLSF-NNCCAFICSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₄
• Molecular Weight: 282.37 g/mol
• Exact Mass: 282.18310931 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 1.41
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• CHEMBL4516069

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9638	96.38%
Caco-2	+	0.5133	51.33%
Blood Brain Barrier	+	0.5635	56.35%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7097	70.97%
OATP2B1 inhibitior	-	0.8552	85.52%
OATP1B1 inhibitior	+	0.8819	88.19%
OATP1B3 inhibitior	+	0.9394	93.94%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8345	83.45%
P-glycoprotein inhibitior	-	0.9335	93.35%
P-glycoprotein substrate	-	0.6540	65.40%
CYP3A4 substrate	+	0.6033	60.33%
CYP2C9 substrate	-	0.7713	77.13%
CYP2D6 substrate	-	0.7845	78.45%
CYP3A4 inhibition	+	0.6107	61.07%
CYP2C9 inhibition	-	0.7699	76.99%
CYP2C19 inhibition	-	0.7677	76.77%
CYP2D6 inhibition	-	0.9209	92.09%
CYP1A2 inhibition	-	0.7762	77.62%
CYP2C8 inhibition	-	0.8795	87.95%
CYP inhibitory promiscuity	-	0.9292	92.92%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6747	67.47%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.9449	94.49%
Skin irritation	-	0.7581	75.81%
Skin corrosion	-	0.9553	95.53%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4518	45.18%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.6412	64.12%
skin sensitisation	-	0.7130	71.30%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7026	70.26%
Acute Oral Toxicity (c)	III	0.6170	61.70%
Estrogen receptor binding	-	0.5445	54.45%
Androgen receptor binding	+	0.5517	55.17%
Thyroid receptor binding	+	0.5993	59.93%
Glucocorticoid receptor binding	-	0.4800	48.00%
Aromatase binding	-	0.5764	57.64%
PPAR gamma	-	0.5647	56.47%
Honey bee toxicity	-	0.8294	82.94%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8263	82.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.05%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	91.49%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.51%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.48%	91.11%
CHEMBL4208	P20618	Proteasome component C5	86.54%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.37%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.73%	95.89%
CHEMBL2581	P07339	Cathepsin D	84.46%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.04%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.89%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.31%	91.07%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.16%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21778077
• LOTUS: LTS0157510
• wikiData: Q77498554