Speciosin F

Details

• Internal ID: e9e8717c-a664-4483-b590-ef7146894df6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Ynones
• IUPAC Name: (1S,2S,5S,6R)-1-(3-hydroxy-4-methoxybut-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
• InChI: InChI=1S/C11H14O5/c1-15-6-7(12)4-5-11-9(14)3-2-8(13)10(11)16-11/h2-3,7-10,12-14H,6H2,1H3/t7?,8-,9-,10+,11-/m0/s1
• InChI Key: AKZOGHIOUABLTI-GBHDRSIESA-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): 82.50 Ų
• XlogP: -2.00
• Atomic LogP (AlogP): -1.57
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9235	92.35%
Caco-2	-	0.6043	60.43%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4928	49.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9164	91.64%
OATP1B3 inhibitior	+	0.9482	94.82%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8949	89.49%
P-glycoprotein inhibitior	-	0.9629	96.29%
P-glycoprotein substrate	-	0.7623	76.23%
CYP3A4 substrate	+	0.5595	55.95%
CYP2C9 substrate	-	0.6043	60.43%
CYP2D6 substrate	-	0.7422	74.22%
CYP3A4 inhibition	-	0.7918	79.18%
CYP2C9 inhibition	-	0.9012	90.12%
CYP2C19 inhibition	-	0.7726	77.26%
CYP2D6 inhibition	-	0.9160	91.60%
CYP1A2 inhibition	-	0.8602	86.02%
CYP2C8 inhibition	-	0.7861	78.61%
CYP inhibitory promiscuity	-	0.9219	92.19%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8508	85.08%
Carcinogenicity (trinary)	Non-required	0.5622	56.22%
Eye corrosion	-	0.9735	97.35%
Eye irritation	-	0.8475	84.75%
Skin irritation	-	0.7139	71.39%
Skin corrosion	-	0.9165	91.65%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6156	61.56%
Micronuclear	-	0.6841	68.41%
Hepatotoxicity	-	0.6407	64.07%
skin sensitisation	-	0.6182	61.82%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6773	67.73%
Acute Oral Toxicity (c)	III	0.4982	49.82%
Estrogen receptor binding	-	0.5925	59.25%
Androgen receptor binding	-	0.7382	73.82%
Thyroid receptor binding	+	0.6453	64.53%
Glucocorticoid receptor binding	+	0.8486	84.86%
Aromatase binding	-	0.5470	54.70%
PPAR gamma	-	0.4914	49.14%
Honey bee toxicity	-	0.6575	65.75%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	-	0.7224	72.24%

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	97.77%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.12%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.76%	85.14%
CHEMBL2581	P07339	Cathepsin D	88.98%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	84.51%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.47%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.01%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.58%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44255331
• LOTUS: LTS0027044
• wikiData: Q77565889