3a-Hydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7,9,9a-hexahydrobenzo[f][1]benzofuran-2-one

Details

• Internal ID: 843de3df-57b2-4093-9377-872dbf89ee88
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 3a-hydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
• InChI: InChI=1S/C15H20O3/c1-9-5-4-6-11-7-12-15(17,8-14(9,11)3)10(2)13(16)18-12/h6,9,12,17H,2,4-5,7-8H2,1,3H3
• InChI Key: OFQUBUYNLSCVRQ-UHFFFAOYSA-N
• Popularity: 0 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: 2.30
• Atomic LogP (AlogP): 2.36
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.8318	83.18%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6658	66.58%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.9156	91.56%
OATP1B3 inhibitior	+	0.9349	93.49%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.6401	64.01%
BSEP inhibitior	-	0.9371	93.71%
P-glycoprotein inhibitior	-	0.9128	91.28%
P-glycoprotein substrate	-	0.8485	84.85%
CYP3A4 substrate	+	0.5731	57.31%
CYP2C9 substrate	-	0.7887	78.87%
CYP2D6 substrate	-	0.8642	86.42%
CYP3A4 inhibition	-	0.5833	58.33%
CYP2C9 inhibition	-	0.9043	90.43%
CYP2C19 inhibition	-	0.8054	80.54%
CYP2D6 inhibition	-	0.9430	94.30%
CYP1A2 inhibition	-	0.5968	59.68%
CYP2C8 inhibition	-	0.7572	75.72%
CYP inhibitory promiscuity	-	0.9421	94.21%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.4662	46.62%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.8555	85.55%
Skin irritation	+	0.5820	58.20%
Skin corrosion	-	0.8951	89.51%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4771	47.71%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.5226	52.26%
skin sensitisation	-	0.7439	74.39%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.5746	57.46%
Acute Oral Toxicity (c)	IV	0.5081	50.81%
Estrogen receptor binding	-	0.6092	60.92%
Androgen receptor binding	-	0.5807	58.07%
Thyroid receptor binding	-	0.5637	56.37%
Glucocorticoid receptor binding	+	0.5789	57.89%
Aromatase binding	+	0.5864	58.64%
PPAR gamma	-	0.5281	52.81%
Honey bee toxicity	-	0.9012	90.12%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9920	99.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.02%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.68%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.45%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.43%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.34%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.77%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.00%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.21%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.14%	89.00%
CHEMBL1902	P62942	FK506-binding protein 1A	82.28%	97.05%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.89%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.82%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 78106441
• LOTUS: LTS0022070
• wikiData: Q104193329