Epicocconigrone B

Details

• Internal ID: d4d110fc-eb5b-4bc9-8482-e1eff0bf3421
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: (3aS,9aS)-5,6,7,9a-tetrahydroxy-2,3,3a,8-tetramethyl-4H-cyclopenta[b]naphthalene-1,9-dione
• InChI: InChI=1S/C17H18O6/c1-6-8(3)16(4)5-9-10(15(22)17(16,23)14(6)21)7(2)11(18)13(20)12(9)19/h18-20,23H,5H2,1-4H3/t16-,17-/m0/s1
• InChI Key: YKRJBZOAJFAGBE-IRXDYDNUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₆
• Molecular Weight: 318.32 g/mol
• Exact Mass: 318.11033829 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.51
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	+	0.6585	65.85%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5826	58.26%
OATP2B1 inhibitior	-	0.8512	85.12%
OATP1B1 inhibitior	+	0.8527	85.27%
OATP1B3 inhibitior	+	0.9157	91.57%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8311	83.11%
P-glycoprotein inhibitior	-	0.9384	93.84%
P-glycoprotein substrate	-	0.8658	86.58%
CYP3A4 substrate	+	0.5955	59.55%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8415	84.15%
CYP3A4 inhibition	-	0.8230	82.30%
CYP2C9 inhibition	-	0.5376	53.76%
CYP2C19 inhibition	-	0.6794	67.94%
CYP2D6 inhibition	-	0.8536	85.36%
CYP1A2 inhibition	+	0.7479	74.79%
CYP2C8 inhibition	-	0.9090	90.90%
CYP inhibitory promiscuity	-	0.5368	53.68%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5481	54.81%
Eye corrosion	-	0.9917	99.17%
Eye irritation	+	0.7452	74.52%
Skin irritation	-	0.5697	56.97%
Skin corrosion	-	0.8768	87.68%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5658	56.58%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.5283	52.83%
skin sensitisation	-	0.6479	64.79%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.5535	55.35%
Acute Oral Toxicity (c)	III	0.4373	43.73%
Estrogen receptor binding	+	0.7256	72.56%
Androgen receptor binding	+	0.6669	66.69%
Thyroid receptor binding	-	0.5446	54.46%
Glucocorticoid receptor binding	+	0.6748	67.48%
Aromatase binding	-	0.5840	58.40%
PPAR gamma	+	0.5354	53.54%
Honey bee toxicity	-	0.9376	93.76%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	1.0000	100.00%

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%
CHEMBL2581	P07339	Cathepsin D	92.82%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.94%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	86.50%	94.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.38%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.68%	99.23%
CHEMBL1871	P10275	Androgen Receptor	82.28%	96.43%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.28%	93.10%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.87%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588639
• LOTUS: LTS0034886
• wikiData: Q105349863