1-(3,4-Dihydroxybenzoyl)-4-(2-hydroxypropan-2-yl)-11,11-dimethyl-8-(3-methylbut-2-enyl)-10-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione

Details

• Internal ID: 4d2f67fd-a166-4e37-a5ac-968640e040d1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1-(3,4-dihydroxybenzoyl)-4-(2-hydroxypropan-2-yl)-11,11-dimethyl-8-(3-methylbut-2-enyl)-10-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
• InChI: InChI=1S/C38H50O7/c1-21(2)11-12-24(23(5)6)17-26-20-37(16-15-22(3)4)32(42)27-19-30(36(9,10)44)45-33(27)38(34(37)43,35(26,7)8)31(41)25-13-14-28(39)29(40)18-25/h13-15,18,24,26,30,39-40,44H,1,5,11-12,16-17,19-20H2,2-4,6-10H3
• InChI Key: PNOWHQWZFXETJW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₀O₇
• Molecular Weight: 618.80 g/mol
• Exact Mass: 618.35565393 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 8.40
• Atomic LogP (AlogP): 7.56
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9937	99.37%
Caco-2	-	0.8099	80.99%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8189	81.89%
OATP2B1 inhibitior	-	0.5693	56.93%
OATP1B1 inhibitior	+	0.8577	85.77%
OATP1B3 inhibitior	-	0.2633	26.33%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8958	89.58%
P-glycoprotein inhibitior	+	0.7536	75.36%
P-glycoprotein substrate	+	0.6373	63.73%
CYP3A4 substrate	+	0.6958	69.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8297	82.97%
CYP3A4 inhibition	-	0.6048	60.48%
CYP2C9 inhibition	-	0.5308	53.08%
CYP2C19 inhibition	-	0.6069	60.69%
CYP2D6 inhibition	-	0.9089	90.89%
CYP1A2 inhibition	+	0.6708	67.08%
CYP2C8 inhibition	+	0.6966	69.66%
CYP inhibitory promiscuity	-	0.7492	74.92%
UGT catelyzed	-	0.9000	90.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5977	59.77%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.8964	89.64%
Skin irritation	-	0.6282	62.82%
Skin corrosion	-	0.9143	91.43%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4808	48.08%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.6618	66.18%
skin sensitisation	-	0.7715	77.15%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5850	58.50%
Acute Oral Toxicity (c)	III	0.3871	38.71%
Estrogen receptor binding	+	0.7106	71.06%
Androgen receptor binding	+	0.6822	68.22%
Thyroid receptor binding	+	0.6161	61.61%
Glucocorticoid receptor binding	+	0.7288	72.88%
Aromatase binding	+	0.7189	71.89%
PPAR gamma	+	0.7009	70.09%
Honey bee toxicity	-	0.7614	76.14%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
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	99.74%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.68%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.48%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	95.38%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.12%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.39%	97.09%
CHEMBL2581	P07339	Cathepsin D	90.04%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	89.90%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.07%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.66%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.55%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.23%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.92%	96.90%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.61%	89.34%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.20%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	84.67%	97.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.79%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.62%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.82%	91.07%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.38%	95.71%
CHEMBL3232685	O00257	E3 SUMO-protein ligase CBX4	80.56%	93.00%
CHEMBL2535	P11166	Glucose transporter	80.15%	98.75%

Plants that contains it

• Garcinia subelliptica

Cross-Links

• PubChem: 75148990
• LOTUS: LTS0054530
• wikiData: Q105212085