1,9,9a-Trimethyl-2,3a,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-1,2,7-triol

Details

• Internal ID: 245c484d-61d4-43dd-bae1-a11e11e87b2a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-1,2,7-triol
• InChI: InChI=1S/C15H24O4/c1-8-6-10(16)7-9-4-5-11-12(14(8,9)2)15(3,18)13(17)19-11/h7-8,10-13,16-18H,4-6H2,1-3H3
• InChI Key: FSKATUVMXYAJEV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.20
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9714	97.14%
Caco-2	-	0.5637	56.37%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5282	52.82%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9074	90.74%
OATP1B3 inhibitior	+	0.9666	96.66%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9247	92.47%
P-glycoprotein inhibitior	-	0.9216	92.16%
P-glycoprotein substrate	-	0.7998	79.98%
CYP3A4 substrate	+	0.6160	61.60%
CYP2C9 substrate	-	0.5942	59.42%
CYP2D6 substrate	-	0.8129	81.29%
CYP3A4 inhibition	-	0.8274	82.74%
CYP2C9 inhibition	-	0.8865	88.65%
CYP2C19 inhibition	-	0.8501	85.01%
CYP2D6 inhibition	-	0.9268	92.68%
CYP1A2 inhibition	-	0.5795	57.95%
CYP2C8 inhibition	-	0.7525	75.25%
CYP inhibitory promiscuity	-	0.9072	90.72%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.3807	38.07%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.9724	97.24%
Skin irritation	+	0.6442	64.42%
Skin corrosion	-	0.8862	88.62%
Ames mutagenesis	-	0.5424	54.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.5648	56.48%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5710	57.10%
skin sensitisation	-	0.8127	81.27%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.6307	63.07%
Acute Oral Toxicity (c)	I	0.3780	37.80%
Estrogen receptor binding	-	0.6360	63.60%
Androgen receptor binding	-	0.4827	48.27%
Thyroid receptor binding	+	0.5357	53.57%
Glucocorticoid receptor binding	-	0.5478	54.78%
Aromatase binding	-	0.5366	53.66%
PPAR gamma	-	0.5940	59.40%
Honey bee toxicity	-	0.8517	85.17%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9589	95.89%

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	95.92%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.45%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.41%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.40%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.93%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.45%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.60%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.35%	89.00%
CHEMBL1871	P10275	Androgen Receptor	82.53%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.97%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.44%	86.33%

Plants that contains it

• Camellia elongata

Cross-Links

• PubChem: 73310738
• LOTUS: LTS0179399
• wikiData: Q105000690