Lobocompactol A

Details

• Internal ID: 4e689d83-eb27-466f-809e-909362dd74ec
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (1R,5E,9S)-9-[(2R)-2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-6-methyl-2-methylidenecyclodec-5-en-1-ol
• InChI: InChI=1S/C20H32O3/c1-14-6-5-7-15(2)18(21)12-16(9-8-14)17-10-11-19(23-13-17)20(3,4)22/h6,10,16,18-19,21-22H,2,5,7-9,11-13H2,1,3-4H3/b14-6+/t16-,18+,19+/m0/s1
• InChI Key: UQFRWBRHRWRNEJ-BVSRWBKESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₃
• Molecular Weight: 320.50 g/mol
• Exact Mass: 320.23514488 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 3.92
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL1762125

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9841	98.41%
Caco-2	+	0.6241	62.41%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8109	81.09%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.9454	94.54%
OATP1B3 inhibitior	+	0.9548	95.48%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6292	62.92%
BSEP inhibitior	+	0.6165	61.65%
P-glycoprotein inhibitior	-	0.8242	82.42%
P-glycoprotein substrate	-	0.7255	72.55%
CYP3A4 substrate	+	0.5823	58.23%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	-	0.7522	75.22%
CYP3A4 inhibition	-	0.7726	77.26%
CYP2C9 inhibition	-	0.8061	80.61%
CYP2C19 inhibition	-	0.7680	76.80%
CYP2D6 inhibition	-	0.9259	92.59%
CYP1A2 inhibition	-	0.7838	78.38%
CYP2C8 inhibition	+	0.5455	54.55%
CYP inhibitory promiscuity	-	0.8614	86.14%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8828	88.28%
Carcinogenicity (trinary)	Non-required	0.6492	64.92%
Eye corrosion	-	0.9815	98.15%
Eye irritation	-	0.9332	93.32%
Skin irritation	-	0.6689	66.89%
Skin corrosion	-	0.9474	94.74%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3953	39.53%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.7000	70.00%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.7320	73.20%
Acute Oral Toxicity (c)	III	0.6770	67.70%
Estrogen receptor binding	+	0.5881	58.81%
Androgen receptor binding	-	0.5852	58.52%
Thyroid receptor binding	+	0.7142	71.42%
Glucocorticoid receptor binding	+	0.7778	77.78%
Aromatase binding	-	0.5115	51.15%
PPAR gamma	+	0.7500	75.00%
Honey bee toxicity	-	0.8898	88.98%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9464	94.64%

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	95.46%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.27%	91.11%
CHEMBL1871	P10275	Androgen Receptor	85.38%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.36%	100.00%
CHEMBL1977	P11473	Vitamin D receptor	83.95%	99.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.67%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.48%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.15%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.70%	94.45%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.24%	100.00%
CHEMBL2581	P07339	Cathepsin D	81.16%	98.95%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.13%	90.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.05%	89.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.59%	97.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54583411
• LOTUS: LTS0007976
• wikiData: Q105277232