Clavilactone G

Details

• Internal ID: 22a47937-48b2-4393-b274-1def59f6c3d0
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: (1R,2S,13R,14R)-2,8,11-trihydroxy-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7,9,11-tetraen-16-one
• InChI: InChI=1S/C16H16O6/c1-7-2-5-11(19)16-14(22-16)13(21-15(16)20)12-8(6-7)9(17)3-4-10(12)18/h2-4,11,13-14,17-19H,5-6H2,1H3/t11-,13+,14+,16+/m0/s1
• InChI Key: QHYYLYKJPOTKSU-ADSMDIBLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₆
• Molecular Weight: 304.29 g/mol
• Exact Mass: 304.09468823 g/mol
• Topological Polar Surface Area (TPSA): 99.50 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.09
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	-	0.8161	81.61%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7246	72.46%
OATP2B1 inhibitior	-	0.8626	86.26%
OATP1B1 inhibitior	+	0.9421	94.21%
OATP1B3 inhibitior	+	0.9276	92.76%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8579	85.79%
P-glycoprotein inhibitior	-	0.9422	94.22%
P-glycoprotein substrate	-	0.8198	81.98%
CYP3A4 substrate	+	0.6049	60.49%
CYP2C9 substrate	-	0.7782	77.82%
CYP2D6 substrate	-	0.7692	76.92%
CYP3A4 inhibition	-	0.7633	76.33%
CYP2C9 inhibition	-	0.6777	67.77%
CYP2C19 inhibition	-	0.6288	62.88%
CYP2D6 inhibition	-	0.8067	80.67%
CYP1A2 inhibition	-	0.6043	60.43%
CYP2C8 inhibition	-	0.8176	81.76%
CYP inhibitory promiscuity	-	0.7788	77.88%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Danger	0.4333	43.33%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.7971	79.71%
Skin irritation	-	0.6400	64.00%
Skin corrosion	-	0.9157	91.57%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8558	85.58%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.7132	71.32%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.6213	62.13%
Acute Oral Toxicity (c)	I	0.3456	34.56%
Estrogen receptor binding	-	0.6533	65.33%
Androgen receptor binding	+	0.5938	59.38%
Thyroid receptor binding	-	0.4949	49.49%
Glucocorticoid receptor binding	+	0.8497	84.97%
Aromatase binding	-	0.6443	64.43%
PPAR gamma	+	0.6660	66.60%
Honey bee toxicity	-	0.8902	89.02%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9842	98.42%

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	97.17%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.35%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.36%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	88.30%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.18%	89.00%
CHEMBL2581	P07339	Cathepsin D	85.70%	98.95%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.23%	85.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.78%	99.15%
CHEMBL221	P23219	Cyclooxygenase-1	83.22%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	82.87%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.80%	96.09%
CHEMBL4208	P20618	Proteasome component C5	81.52%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.53%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.32%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682663
• LOTUS: LTS0012390
• wikiData: Q105221219