Antrocin

Details

• Internal ID: 0e9776f0-ee1f-408e-9813-91068f8653c5
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 7,7-dimethyl-4-methylidene-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one
• InChI: InChI=1S/C15H22O2/c1-10-5-6-12-14(2,3)7-4-8-15(12)11(10)9-17-13(15)16/h11-12H,1,4-9H2,2-3H3
• InChI Key: SDYJYMBMSYYZIC-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.32
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• SCHEMBL12238041

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.8530	85.30%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5138	51.38%
OATP2B1 inhibitior	-	0.8436	84.36%
OATP1B1 inhibitior	+	0.9151	91.51%
OATP1B3 inhibitior	+	0.8836	88.36%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.8642	86.42%
P-glycoprotein inhibitior	-	0.8679	86.79%
P-glycoprotein substrate	-	0.9122	91.22%
CYP3A4 substrate	+	0.5645	56.45%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8011	80.11%
CYP3A4 inhibition	-	0.7738	77.38%
CYP2C9 inhibition	-	0.7498	74.98%
CYP2C19 inhibition	+	0.7147	71.47%
CYP2D6 inhibition	-	0.8501	85.01%
CYP1A2 inhibition	-	0.5257	52.57%
CYP2C8 inhibition	-	0.8237	82.37%
CYP inhibitory promiscuity	-	0.7696	76.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5555	55.55%
Eye corrosion	-	0.9479	94.79%
Eye irritation	+	0.6945	69.45%
Skin irritation	-	0.7055	70.55%
Skin corrosion	-	0.9604	96.04%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4836	48.36%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6439	64.39%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7425	74.25%
Estrogen receptor binding	-	0.6709	67.09%
Androgen receptor binding	+	0.5999	59.99%
Thyroid receptor binding	-	0.6467	64.67%
Glucocorticoid receptor binding	-	0.6883	68.83%
Aromatase binding	-	0.6404	64.04%
PPAR gamma	-	0.7214	72.14%
Honey bee toxicity	-	0.8461	84.61%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.38%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.99%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.59%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.87%	97.09%
CHEMBL1871	P10275	Androgen Receptor	85.08%	96.43%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.61%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.11%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.70%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.60%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.27%	97.14%
CHEMBL2581	P07339	Cathepsin D	82.84%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.01%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	80.30%	92.50%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.22%	99.18%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53474706
• LOTUS: LTS0161493
• wikiData: Q77492609