Oblongolide Q

Details

• Internal ID: d6f49274-34d6-4657-9d59-7214ee69530e
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1S,2S,4R,5S,9R,10S,13S)-9,13-dimethyl-3,7-dioxatetracyclo[8.4.0.02,4.05,9]tetradecan-8-one
• InChI: InChI=1S/C14H20O3/c1-7-3-4-9-8(5-7)11-12(17-11)10-6-16-13(15)14(9,10)2/h7-12H,3-6H2,1-2H3/t7-,8-,9-,10-,11-,12+,14+/m0/s1
• InChI Key: RGKHWBMZWVZHFX-YMCXHIPESA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₃
• Molecular Weight: 236.31 g/mol
• Exact Mass: 236.14124450 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.00
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• CHEMBL1087688

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	+	0.8351	83.51%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6299	62.99%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.9310	93.10%
OATP1B3 inhibitior	+	0.9729	97.29%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.8411	84.11%
P-glycoprotein inhibitior	-	0.9017	90.17%
P-glycoprotein substrate	-	0.8610	86.10%
CYP3A4 substrate	+	0.5821	58.21%
CYP2C9 substrate	-	0.8129	81.29%
CYP2D6 substrate	-	0.8116	81.16%
CYP3A4 inhibition	-	0.8731	87.31%
CYP2C9 inhibition	-	0.7224	72.24%
CYP2C19 inhibition	-	0.6880	68.80%
CYP2D6 inhibition	-	0.9119	91.19%
CYP1A2 inhibition	-	0.6066	60.66%
CYP2C8 inhibition	-	0.9031	90.31%
CYP inhibitory promiscuity	-	0.9097	90.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6232	62.32%
Eye corrosion	-	0.9730	97.30%
Eye irritation	-	0.8782	87.82%
Skin irritation	-	0.6826	68.26%
Skin corrosion	-	0.9056	90.56%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6955	69.55%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.6677	66.77%
skin sensitisation	-	0.7829	78.29%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5477	54.77%
Acute Oral Toxicity (c)	III	0.4439	44.39%
Estrogen receptor binding	+	0.6567	65.67%
Androgen receptor binding	-	0.5451	54.51%
Thyroid receptor binding	+	0.5868	58.68%
Glucocorticoid receptor binding	-	0.5997	59.97%
Aromatase binding	-	0.6318	63.18%
PPAR gamma	-	0.5661	56.61%
Honey bee toxicity	-	0.7979	79.79%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.7100	71.00%
Fish aquatic toxicity	+	0.9855	98.55%

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	93.46%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.84%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.70%	100.00%
CHEMBL1871	P10275	Androgen Receptor	90.61%	96.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.72%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.52%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.82%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.69%	97.14%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.53%	86.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.39%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.23%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44471972
• LOTUS: LTS0089946
• wikiData: Q77559737