Corymbiferan lactone E

Details

• Internal ID: df8f8b4c-13aa-405f-b768-0e62ef96f842
• Taxonomy: Benzenoids > Naphthalenes > Naphthols and derivatives
• IUPAC Name: 6-hydroxy-4,8,12-trimethoxy-10-methyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one
• InChI: InChI=1S/C16H16O6/c1-7-5-9(19-2)13-14-11(7)10(20-3)6-8(17)12(14)16(21-4)22-15(13)18/h5-6,16-17H,1-4H3
• InChI Key: HBTQKFCMVAYBOL-UHFFFAOYSA-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): 74.20 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.69
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9775	97.75%
Caco-2	+	0.7122	71.22%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6815	68.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9291	92.91%
OATP1B3 inhibitior	+	0.9691	96.91%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8912	89.12%
P-glycoprotein inhibitior	-	0.7082	70.82%
P-glycoprotein substrate	-	0.9113	91.13%
CYP3A4 substrate	+	0.5366	53.66%
CYP2C9 substrate	-	0.8090	80.90%
CYP2D6 substrate	-	0.8204	82.04%
CYP3A4 inhibition	-	0.8350	83.50%
CYP2C9 inhibition	-	0.9345	93.45%
CYP2C19 inhibition	-	0.8817	88.17%
CYP2D6 inhibition	-	0.8963	89.63%
CYP1A2 inhibition	+	0.8778	87.78%
CYP2C8 inhibition	-	0.6372	63.72%
CYP inhibitory promiscuity	-	0.7076	70.76%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Non-required	0.6031	60.31%
Eye corrosion	-	0.9581	95.81%
Eye irritation	+	0.8090	80.90%
Skin irritation	-	0.7347	73.47%
Skin corrosion	-	0.9910	99.10%
Ames mutagenesis	+	0.5736	57.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.5288	52.88%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.9611	96.11%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.4702	47.02%
Acute Oral Toxicity (c)	II	0.7271	72.71%
Estrogen receptor binding	+	0.6076	60.76%
Androgen receptor binding	-	0.5085	50.85%
Thyroid receptor binding	+	0.5472	54.72%
Glucocorticoid receptor binding	-	0.4632	46.32%
Aromatase binding	-	0.5443	54.43%
PPAR gamma	+	0.6556	65.56%
Honey bee toxicity	-	0.8494	84.94%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.8971	89.71%

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	96.77%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.38%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.56%	94.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.92%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.90%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.14%	89.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.49%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.02%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.61%	93.03%
CHEMBL2535	P11166	Glucose transporter	84.07%	98.75%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.74%	93.65%
CHEMBL2581	P07339	Cathepsin D	83.62%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	83.23%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.06%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.88%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.61%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102583473
• LOTUS: LTS0144643
• wikiData: Q103815896