Clavilactone A

Details

• Internal ID: 3c467182-38c1-4ae0-90e8-64cba32fdf93
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,4-dioxanes
• IUPAC Name: (1S,4Z,13S,14S)-8,11-dihydroxy-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),9-trien-16-one
• InChI: InChI=1S/C15H16O5/c16-9-5-6-10(17)11-8(9)4-2-1-3-7-15-13(20-15)12(11)19-14(15)18/h1-2,5-6,9-10,12-13,16-17H,3-4,7H2/b2-1-/t9?,10?,12-,13-,15-/m0/s1
• InChI Key: MWDWCBKPYZJUOT-ZEMVOCFZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₅
• Molecular Weight: 276.28 g/mol
• Exact Mass: 276.09977361 g/mol
• Topological Polar Surface Area (TPSA): 79.30 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): 0.38
• H-Bond Acceptor: 5
• 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	+	0.9694	96.94%
Caco-2	-	0.6951	69.51%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8550	85.50%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.9415	94.15%
OATP1B3 inhibitior	+	0.9420	94.20%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7821	78.21%
BSEP inhibitior	-	0.9326	93.26%
P-glycoprotein inhibitior	-	0.9451	94.51%
P-glycoprotein substrate	-	0.8879	88.79%
CYP3A4 substrate	+	0.5660	56.60%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7891	78.91%
CYP3A4 inhibition	-	0.9135	91.35%
CYP2C9 inhibition	-	0.8794	87.94%
CYP2C19 inhibition	-	0.8723	87.23%
CYP2D6 inhibition	-	0.8972	89.72%
CYP1A2 inhibition	-	0.7072	70.72%
CYP2C8 inhibition	-	0.8907	89.07%
CYP inhibitory promiscuity	-	0.9226	92.26%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.4548	45.48%
Eye corrosion	-	0.9654	96.54%
Eye irritation	-	0.9400	94.00%
Skin irritation	-	0.6686	66.86%
Skin corrosion	-	0.9219	92.19%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7034	70.34%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.5092	50.92%
skin sensitisation	-	0.7700	77.00%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.7449	74.49%
Acute Oral Toxicity (c)	III	0.3879	38.79%
Estrogen receptor binding	-	0.6000	60.00%
Androgen receptor binding	-	0.4945	49.45%
Thyroid receptor binding	-	0.5743	57.43%
Glucocorticoid receptor binding	+	0.7263	72.63%
Aromatase binding	-	0.7390	73.90%
PPAR gamma	-	0.4919	49.19%
Honey bee toxicity	-	0.7122	71.22%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8404	84.04%

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	94.47%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	91.46%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.42%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.02%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.90%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.13%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.36%	85.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.46%	93.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.42%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.23%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.16%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101049132
• LOTUS: LTS0182801
• wikiData: Q105173525