Speciosin D

Details

• Internal ID: 99f14322-89ba-4bf1-ba31-8c66dcbfb23f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Ynones
• IUPAC Name: (1S,2S,5S,6R)-1-[2-(oxiran-2-yl)ethynyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
• InChI: InChI=1S/C10H10O4/c11-7-1-2-8(12)10(9(7)14-10)4-3-6-5-13-6/h1-2,6-9,11-12H,5H2/t6?,7-,8-,9+,10-/m0/s1
• InChI Key: UIUICYCXZXXMKB-RXAGQUSBSA-N
• Popularity: 0 references 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): 65.50 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -1.18
• H-Bond Acceptor: 4
• 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	+	0.9061	90.61%
Caco-2	-	0.6772	67.72%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5669	56.69%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9333	93.33%
OATP1B3 inhibitior	+	0.9570	95.70%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9190	91.90%
P-glycoprotein inhibitior	-	0.9614	96.14%
P-glycoprotein substrate	-	0.8287	82.87%
CYP3A4 substrate	+	0.5183	51.83%
CYP2C9 substrate	-	0.6077	60.77%
CYP2D6 substrate	-	0.7578	75.78%
CYP3A4 inhibition	-	0.9265	92.65%
CYP2C9 inhibition	-	0.9192	91.92%
CYP2C19 inhibition	-	0.8325	83.25%
CYP2D6 inhibition	-	0.9343	93.43%
CYP1A2 inhibition	-	0.8409	84.09%
CYP2C8 inhibition	-	0.8813	88.13%
CYP inhibitory promiscuity	-	0.8603	86.03%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8708	87.08%
Carcinogenicity (trinary)	Non-required	0.5646	56.46%
Eye corrosion	-	0.9601	96.01%
Eye irritation	-	0.9262	92.62%
Skin irritation	-	0.5527	55.27%
Skin corrosion	-	0.8643	86.43%
Ames mutagenesis	+	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7532	75.32%
Micronuclear	-	0.5241	52.41%
Hepatotoxicity	-	0.5122	51.22%
skin sensitisation	-	0.6557	65.57%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.6481	64.81%
Acute Oral Toxicity (c)	III	0.3616	36.16%
Estrogen receptor binding	-	0.7962	79.62%
Androgen receptor binding	-	0.7084	70.84%
Thyroid receptor binding	+	0.5924	59.24%
Glucocorticoid receptor binding	+	0.7716	77.16%
Aromatase binding	-	0.5441	54.41%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.5427	54.27%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	-	0.5000	50.00%

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	94.39%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.62%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.81%	96.61%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.69%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.64%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	83.54%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44255329
• LOTUS: LTS0196265
• wikiData: Q75063993