Speciosin G

Details

• Internal ID: 3299ca88-86b9-4991-9bbb-97f64552805d
• Taxonomy: Benzenoids > Phenols > Benzenediols > Hydroquinones
• IUPAC Name: 2-but-3-en-1-ynylbenzene-1,4-diol
• InChI: InChI=1S/C10H8O2/c1-2-3-4-8-7-9(11)5-6-10(8)12/h2,5-7,11-12H,1H2
• InChI Key: PPPUIEZVAHKOTL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₈O₂
• Molecular Weight: 160.17 g/mol
• Exact Mass: 160.052429494 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.64
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.6607	66.07%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7673	76.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8615	86.15%
OATP1B3 inhibitior	+	0.9605	96.05%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9708	97.08%
P-glycoprotein inhibitior	-	0.9821	98.21%
P-glycoprotein substrate	-	0.9600	96.00%
CYP3A4 substrate	-	0.6809	68.09%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7468	74.68%
CYP3A4 inhibition	-	0.5992	59.92%
CYP2C9 inhibition	-	0.5999	59.99%
CYP2C19 inhibition	+	0.5557	55.57%
CYP2D6 inhibition	-	0.9383	93.83%
CYP1A2 inhibition	-	0.5227	52.27%
CYP2C8 inhibition	-	0.5634	56.34%
CYP inhibitory promiscuity	+	0.6774	67.74%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.6270	62.70%
Carcinogenicity (trinary)	Non-required	0.6052	60.52%
Eye corrosion	+	0.8987	89.87%
Eye irritation	+	0.9776	97.76%
Skin irritation	+	0.8650	86.50%
Skin corrosion	+	0.7736	77.36%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7998	79.98%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.6053	60.53%
skin sensitisation	+	0.9826	98.26%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	-	0.6133	61.33%
Acute Oral Toxicity (c)	II	0.6605	66.05%
Estrogen receptor binding	-	0.6526	65.26%
Androgen receptor binding	+	0.6681	66.81%
Thyroid receptor binding	+	0.5383	53.83%
Glucocorticoid receptor binding	+	0.5448	54.48%
Aromatase binding	-	0.5746	57.46%
PPAR gamma	+	0.5666	56.66%
Honey bee toxicity	-	0.8743	87.43%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9729	97.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.44%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.68%	91.49%
CHEMBL242	Q92731	Estrogen receptor beta	92.67%	98.35%
CHEMBL3194	P02766	Transthyretin	90.19%	90.71%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	89.48%	98.11%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	88.48%	96.42%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.10%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.75%	93.40%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.46%	83.57%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.73%	94.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.07%	99.15%
CHEMBL4208	P20618	Proteasome component C5	80.41%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44255332
• LOTUS: LTS0069075
• wikiData: Q77419804