Speciosin M

Details

• Internal ID: 1fe7ff98-2671-40c4-97f5-0a41409b965f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Ynones
• IUPAC Name: [4-[(1S,2S,5S,6R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-3-ynyl] acetate
• InChI: InChI=1S/C13H16O5/c1-8(7-17-9(2)14)5-6-13-11(16)4-3-10(15)12(13)18-13/h3-4,8,10-12,15-16H,7H2,1-2H3/t8?,10-,11-,12+,13-/m0/s1
• InChI Key: JKDYXIPQPNPYOX-HKPRDLDOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₅
• Molecular Weight: 252.26 g/mol
• Exact Mass: 252.09977361 g/mol
• Topological Polar Surface Area (TPSA): 79.30 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -0.38
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9322	93.22%
Caco-2	-	0.7785	77.85%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6538	65.38%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.8979	89.79%
OATP1B3 inhibitior	+	0.9233	92.33%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7549	75.49%
P-glycoprotein inhibitior	-	0.9183	91.83%
P-glycoprotein substrate	-	0.7818	78.18%
CYP3A4 substrate	+	0.5819	58.19%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8653	86.53%
CYP3A4 inhibition	-	0.8651	86.51%
CYP2C9 inhibition	-	0.9052	90.52%
CYP2C19 inhibition	-	0.8447	84.47%
CYP2D6 inhibition	-	0.9224	92.24%
CYP1A2 inhibition	-	0.8589	85.89%
CYP2C8 inhibition	-	0.8589	85.89%
CYP inhibitory promiscuity	-	0.8905	89.05%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6476	64.76%
Eye corrosion	-	0.9700	97.00%
Eye irritation	-	0.9838	98.38%
Skin irritation	-	0.6475	64.75%
Skin corrosion	-	0.9249	92.49%
Ames mutagenesis	-	0.5337	53.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5598	55.98%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	-	0.5550	55.50%
skin sensitisation	-	0.6167	61.67%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.4855	48.55%
Acute Oral Toxicity (c)	III	0.4117	41.17%
Estrogen receptor binding	-	0.6034	60.34%
Androgen receptor binding	-	0.6589	65.89%
Thyroid receptor binding	-	0.5533	55.33%
Glucocorticoid receptor binding	+	0.6510	65.10%
Aromatase binding	-	0.6372	63.72%
PPAR gamma	-	0.5703	57.03%
Honey bee toxicity	-	0.7110	71.10%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7955	79.55%
Fish aquatic toxicity	+	0.9534	95.34%

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	97.19%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.66%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.76%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.26%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.06%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.25%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.02%	94.45%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.46%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.77%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.74%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53260918
• LOTUS: LTS0155638
• wikiData: Q77499559