Conidiogenone J

Details

• Internal ID: 5c73bc5a-4fb6-4d98-9008-9493f03e7420
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,2R,6S,9R,10S,11R,14R)-11,14-bis(hydroxymethyl)-2,6,11-trimethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one
• InChI: InChI=1S/C20H30O3/c1-13-4-5-15(23)18(3)7-6-14-16-17(2,11-21)8-9-19(16,12-22)10-20(13,14)18/h4-5,13-14,16,21-22H,6-12H2,1-3H3/t13-,14-,16+,17+,18-,19+,20-/m1/s1
• InChI Key: QCCMWEYJBJLQPQ-ZIOUMKLRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.96
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.7728	77.28%
Blood Brain Barrier	+	0.7135	71.35%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7094	70.94%
OATP2B1 inhibitior	-	0.8623	86.23%
OATP1B1 inhibitior	+	0.8719	87.19%
OATP1B3 inhibitior	+	0.9323	93.23%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5172	51.72%
BSEP inhibitior	+	0.6074	60.74%
P-glycoprotein inhibitior	-	0.8928	89.28%
P-glycoprotein substrate	-	0.6708	67.08%
CYP3A4 substrate	+	0.6375	63.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8869	88.69%
CYP3A4 inhibition	-	0.7472	74.72%
CYP2C9 inhibition	-	0.7363	73.63%
CYP2C19 inhibition	-	0.8585	85.85%
CYP2D6 inhibition	-	0.9183	91.83%
CYP1A2 inhibition	-	0.7025	70.25%
CYP2C8 inhibition	-	0.7600	76.00%
CYP inhibitory promiscuity	-	0.8506	85.06%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6415	64.15%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.9715	97.15%
Skin irritation	-	0.6866	68.66%
Skin corrosion	-	0.9757	97.57%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5465	54.65%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.6019	60.19%
skin sensitisation	-	0.7536	75.36%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.5945	59.45%
Acute Oral Toxicity (c)	III	0.6522	65.22%
Estrogen receptor binding	+	0.7622	76.22%
Androgen receptor binding	+	0.7266	72.66%
Thyroid receptor binding	+	0.7457	74.57%
Glucocorticoid receptor binding	+	0.7694	76.94%
Aromatase binding	+	0.6690	66.90%
PPAR gamma	-	0.5770	57.70%
Honey bee toxicity	-	0.9003	90.03%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9756	97.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.28%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.70%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.44%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.93%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.82%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.13%	97.09%
CHEMBL1871	P10275	Androgen Receptor	83.67%	96.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.44%	86.33%
CHEMBL2581	P07339	Cathepsin D	83.05%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	82.21%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.98%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591229
• LOTUS: LTS0107731
• wikiData: Q105218148