Hypoxylan C

Details

• Internal ID: 99626fa2-d62d-486a-9cf2-21fcc0687010
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: 2-[(8S)-3-methoxy-8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-en-1-ol
• InChI: InChI=1S/C15H20O2/c1-10-5-4-6-12-7-15(17-3)14(8-13(10)12)11(2)9-16/h7-8,10,16H,2,4-6,9H2,1,3H3/t10-/m0/s1
• InChI Key: NGVSZSREECUMAG-JTQLQIEISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.14
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• CHEBI:208579
• 2-[(8S)-3-methoxy-8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-en-1-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9141	91.41%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6631	66.31%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.9046	90.46%
OATP1B3 inhibitior	+	0.9163	91.63%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8634	86.34%
P-glycoprotein inhibitior	-	0.8695	86.95%
P-glycoprotein substrate	-	0.5770	57.70%
CYP3A4 substrate	+	0.5197	51.97%
CYP2C9 substrate	+	0.5827	58.27%
CYP2D6 substrate	+	0.3643	36.43%
CYP3A4 inhibition	-	0.6209	62.09%
CYP2C9 inhibition	-	0.7186	71.86%
CYP2C19 inhibition	+	0.6890	68.90%
CYP2D6 inhibition	-	0.8077	80.77%
CYP1A2 inhibition	+	0.9078	90.78%
CYP2C8 inhibition	-	0.6857	68.57%
CYP inhibitory promiscuity	+	0.6395	63.95%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8331	83.31%
Carcinogenicity (trinary)	Non-required	0.7027	70.27%
Eye corrosion	-	0.9770	97.70%
Eye irritation	-	0.5482	54.82%
Skin irritation	-	0.7513	75.13%
Skin corrosion	-	0.9257	92.57%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4371	43.71%
Micronuclear	-	0.8941	89.41%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	+	0.5286	52.86%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.8394	83.94%
Acute Oral Toxicity (c)	III	0.6746	67.46%
Estrogen receptor binding	-	0.5891	58.91%
Androgen receptor binding	-	0.7844	78.44%
Thyroid receptor binding	+	0.5917	59.17%
Glucocorticoid receptor binding	-	0.6766	67.66%
Aromatase binding	-	0.7609	76.09%
PPAR gamma	-	0.6624	66.24%
Honey bee toxicity	-	0.9102	91.02%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7149	71.49%
Fish aquatic toxicity	+	0.9915	99.15%

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	98.12%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.00%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.50%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	94.48%	92.94%
CHEMBL2581	P07339	Cathepsin D	89.05%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.42%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.24%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.39%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.03%	92.62%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.45%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.37%	99.17%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	83.56%	95.71%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.17%	91.07%
CHEMBL4581	P52732	Kinesin-like protein 1	81.97%	93.18%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.36%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.22%	95.56%
CHEMBL5555	O00767	Acyl-CoA desaturase	80.09%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122390636
• LOTUS: LTS0229669
• wikiData: Q77517645