(6S,7R)-6-hydroxy-7-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalene-1-carbaldehyde

Details

• Internal ID: 2417a66b-5ad3-4ec7-b93a-1a042e28a106
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (6S,7R)-6-hydroxy-7-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalene-1-carbaldehyde
• InChI: InChI=1S/C14H16O2/c1-9(2)12-7-13-10(6-14(12)16)4-3-5-11(13)8-15/h3-5,8,12,14,16H,1,6-7H2,2H3/t12-,14+/m1/s1
• InChI Key: TVHWZFSMYZPWDT-OCCSQVGLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₂
• Molecular Weight: 216.27 g/mol
• Exact Mass: 216.115029749 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.15
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7781	77.81%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7473	74.73%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.9025	90.25%
OATP1B3 inhibitior	+	0.9504	95.04%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8632	86.32%
P-glycoprotein inhibitior	-	0.9436	94.36%
P-glycoprotein substrate	-	0.7182	71.82%
CYP3A4 substrate	-	0.5186	51.86%
CYP2C9 substrate	-	0.6250	62.50%
CYP2D6 substrate	-	0.7561	75.61%
CYP3A4 inhibition	-	0.6661	66.61%
CYP2C9 inhibition	-	0.7791	77.91%
CYP2C19 inhibition	+	0.5574	55.74%
CYP2D6 inhibition	-	0.8295	82.95%
CYP1A2 inhibition	+	0.6803	68.03%
CYP2C8 inhibition	-	0.9151	91.51%
CYP inhibitory promiscuity	-	0.6361	63.61%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8024	80.24%
Carcinogenicity (trinary)	Non-required	0.5714	57.14%
Eye corrosion	-	0.9841	98.41%
Eye irritation	-	0.6264	62.64%
Skin irritation	-	0.5296	52.96%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4754	47.54%
Micronuclear	-	0.7233	72.33%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	+	0.7501	75.01%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.5354	53.54%
Acute Oral Toxicity (c)	III	0.6606	66.06%
Estrogen receptor binding	-	0.7901	79.01%
Androgen receptor binding	-	0.8216	82.16%
Thyroid receptor binding	-	0.6459	64.59%
Glucocorticoid receptor binding	-	0.5959	59.59%
Aromatase binding	-	0.7095	70.95%
PPAR gamma	-	0.5187	51.87%
Honey bee toxicity	-	0.8852	88.52%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9930	99.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	97.44%	91.49%
CHEMBL2581	P07339	Cathepsin D	96.51%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.77%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.60%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.71%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.42%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.09%	86.33%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	85.95%	81.29%
CHEMBL3401	O75469	Pregnane X receptor	84.53%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.27%	95.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.16%	93.56%

Plants that contains it

• Ligularia przewalskii

Cross-Links

• PubChem: 162845311
• LOTUS: LTS0043601
• wikiData: Q105265307