Ganoboninone E

Details

• Internal ID: 62d97546-c73e-47f7-850a-7564196b3da2
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Carbocyclic fatty acids
• IUPAC Name: 3-[(1S,5S,6R,10R,13S,14S)-5,10,14-trimethyl-6-[(2S)-2-methyloxiran-2-yl]-3,8-dioxo-14-(3-oxopentyl)-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-4(9)-en-5-yl]propanoic acid
• InChI: InChI=1S/C29H40O7/c1-6-17(30)7-12-27(4)20-8-11-26(3)24-18(31)13-21(28(5)15-35-28)25(2,10-9-22(33)34)23(24)19(32)14-29(20,26)16-36-27/h20-21H,6-16H2,1-5H3,(H,33,34)/t20-,21-,25+,26+,27+,28-,29+/m1/s1
• InChI Key: OHYSEUXBUNIBRZ-NWKABCBKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₀O₇
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.27740361 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 4.46
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	-	0.6389	63.89%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8386	83.86%
OATP2B1 inhibitior	-	0.7182	71.82%
OATP1B1 inhibitior	+	0.8355	83.55%
OATP1B3 inhibitior	+	0.9661	96.61%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8942	89.42%
P-glycoprotein inhibitior	+	0.6578	65.78%
P-glycoprotein substrate	-	0.5274	52.74%
CYP3A4 substrate	+	0.6466	64.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8876	88.76%
CYP3A4 inhibition	+	0.5352	53.52%
CYP2C9 inhibition	-	0.8045	80.45%
CYP2C19 inhibition	-	0.8625	86.25%
CYP2D6 inhibition	-	0.9300	93.00%
CYP1A2 inhibition	-	0.9035	90.35%
CYP2C8 inhibition	+	0.4747	47.47%
CYP inhibitory promiscuity	-	0.9004	90.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4613	46.13%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.8731	87.31%
Skin irritation	-	0.5526	55.26%
Skin corrosion	-	0.9283	92.83%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3939	39.39%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	-	0.6394	63.94%
skin sensitisation	-	0.8770	87.70%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5313	53.13%
Acute Oral Toxicity (c)	III	0.5689	56.89%
Estrogen receptor binding	+	0.7475	74.75%
Androgen receptor binding	+	0.6774	67.74%
Thyroid receptor binding	+	0.5842	58.42%
Glucocorticoid receptor binding	+	0.7762	77.62%
Aromatase binding	+	0.6937	69.37%
PPAR gamma	+	0.6182	61.82%
Honey bee toxicity	-	0.8458	84.58%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9942	99.42%

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	98.16%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.73%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.17%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.87%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.82%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.35%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.15%	93.04%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.71%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.27%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	84.94%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.86%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.68%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122370818
• LOTUS: LTS0172547
• wikiData: Q77504081