Speciosin N

Details

• Internal ID: 6b2783ba-aba2-437b-a3c9-b90267313ee8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Ynones
• IUPAC Name: (1S,2S,5S,6R)-1-(3,4-dihydroxy-3-methylbut-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
• InChI: InChI=1S/C11H14O5/c1-10(15,6-12)4-5-11-8(14)3-2-7(13)9(11)16-11/h2-3,7-9,12-15H,6H2,1H3/t7-,8-,9+,10?,11-/m0/s1
• InChI Key: NBVMVBRMJCNNNY-KLDZRKOQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₅
• Molecular Weight: 226.23 g/mol
• Exact Mass: 226.08412354 g/mol
• Topological Polar Surface Area (TPSA): 93.50 Ų
• XlogP: -2.40
• Atomic LogP (AlogP): -1.84
• H-Bond Acceptor: 5
• 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	+	0.8662	86.62%
Caco-2	-	0.8043	80.43%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4402	44.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8757	87.57%
OATP1B3 inhibitior	+	0.9599	95.99%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9329	93.29%
P-glycoprotein inhibitior	-	0.9623	96.23%
P-glycoprotein substrate	-	0.7790	77.90%
CYP3A4 substrate	+	0.5282	52.82%
CYP2C9 substrate	-	0.7932	79.32%
CYP2D6 substrate	-	0.8089	80.89%
CYP3A4 inhibition	-	0.8193	81.93%
CYP2C9 inhibition	-	0.9282	92.82%
CYP2C19 inhibition	-	0.8572	85.72%
CYP2D6 inhibition	-	0.9358	93.58%
CYP1A2 inhibition	-	0.8437	84.37%
CYP2C8 inhibition	-	0.7407	74.07%
CYP inhibitory promiscuity	-	0.9378	93.78%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8608	86.08%
Carcinogenicity (trinary)	Non-required	0.5778	57.78%
Eye corrosion	-	0.9782	97.82%
Eye irritation	-	0.9816	98.16%
Skin irritation	-	0.7048	70.48%
Skin corrosion	-	0.9165	91.65%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7374	73.74%
Micronuclear	-	0.7141	71.41%
Hepatotoxicity	-	0.5032	50.32%
skin sensitisation	-	0.6896	68.96%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6066	60.66%
Acute Oral Toxicity (c)	III	0.4582	45.82%
Estrogen receptor binding	-	0.7000	70.00%
Androgen receptor binding	-	0.6816	68.16%
Thyroid receptor binding	+	0.6342	63.42%
Glucocorticoid receptor binding	+	0.7639	76.39%
Aromatase binding	-	0.6569	65.69%
PPAR gamma	-	0.5306	53.06%
Honey bee toxicity	-	0.8233	82.33%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	-	0.6280	62.80%

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	92.03%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.60%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	87.38%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.74%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.94%	86.33%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.45%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.54%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	83.46%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53260919
• LOTUS: LTS0247082
• wikiData: Q77562015