Speciosin P

Details

• Internal ID: 85a6d5b7-d9c0-4312-82b8-57af74eec797
• Taxonomy: Benzenoids > Phenols > Benzenediols > Hydroquinones
• IUPAC Name: 2-(3,4-dihydroxybut-1-ynyl)benzene-1,4-diol
• InChI: InChI=1S/C10H10O4/c11-6-9(13)2-1-7-5-8(12)3-4-10(7)14/h3-5,9,11-14H,6H2
• InChI Key: GJFXLXKAXXAFPU-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₄
• Molecular Weight: 194.18 g/mol
• Exact Mass: 194.05790880 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): -0.20
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9509	95.09%
Caco-2	-	0.8037	80.37%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8025	80.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9174	91.74%
OATP1B3 inhibitior	+	0.9570	95.70%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9609	96.09%
P-glycoprotein inhibitior	-	0.9881	98.81%
P-glycoprotein substrate	-	0.9228	92.28%
CYP3A4 substrate	-	0.6831	68.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7334	73.34%
CYP3A4 inhibition	-	0.7626	76.26%
CYP2C9 inhibition	-	0.9185	91.85%
CYP2C19 inhibition	-	0.9258	92.58%
CYP2D6 inhibition	-	0.9547	95.47%
CYP1A2 inhibition	-	0.7715	77.15%
CYP2C8 inhibition	-	0.6898	68.98%
CYP inhibitory promiscuity	-	0.8592	85.92%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8008	80.08%
Carcinogenicity (trinary)	Non-required	0.6644	66.44%
Eye corrosion	-	0.9267	92.67%
Eye irritation	+	0.8220	82.20%
Skin irritation	+	0.5637	56.37%
Skin corrosion	-	0.7725	77.25%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7902	79.02%
Micronuclear	-	0.5585	55.85%
Hepatotoxicity	-	0.6821	68.21%
skin sensitisation	+	0.8976	89.76%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.8571	85.71%
Acute Oral Toxicity (c)	III	0.6809	68.09%
Estrogen receptor binding	-	0.6712	67.12%
Androgen receptor binding	+	0.6799	67.99%
Thyroid receptor binding	+	0.6088	60.88%
Glucocorticoid receptor binding	+	0.6927	69.27%
Aromatase binding	-	0.5392	53.92%
PPAR gamma	+	0.6225	62.25%
Honey bee toxicity	-	0.8861	88.61%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	-	0.4252	42.52%

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	97.82%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	92.19%	98.35%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.04%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.70%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.76%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.58%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.75%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.89%	94.62%
CHEMBL3194	P02766	Transthyretin	80.88%	90.71%
CHEMBL2535	P11166	Glucose transporter	80.68%	98.75%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.35%	97.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101798877
• LOTUS: LTS0146917
• wikiData: Q77562235