7-(3,4-Dihydroxybenzoyl)-3-(3-hydroxy-3-methylbutyl)-4,4,10,10-tetramethyl-9,11-bis(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione

Details

• Internal ID: 56c2653d-c3da-43c4-8529-fd16f5b45497
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 7-(3,4-dihydroxybenzoyl)-3-(3-hydroxy-3-methylbutyl)-4,4,10,10-tetramethyl-9,11-bis(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione
• SMILES (Canonical): CC(=CCC1CC23CC(C(OC2=C(C(=O)C(C3=O)(C1(C)C)CC=C(C)C)C(=O)C4=CC(=C(C=C4)O)O)(C)C)CCC(C)(C)O)C
• SMILES (Isomeric): CC(=CCC1CC23CC(C(OC2=C(C(=O)C(C3=O)(C1(C)C)CC=C(C)C)C(=O)C4=CC(=C(C=C4)O)O)(C)C)CCC(C)(C)O)C
• InChI: InChI=1S/C38H52O7/c1-22(2)11-13-25-20-37-21-26(16-17-34(5,6)44)36(9,10)45-32(37)29(30(41)24-12-14-27(39)28(40)19-24)31(42)38(33(37)43,35(25,7)8)18-15-23(3)4/h11-12,14-15,19,25-26,39-40,44H,13,16-18,20-21H2,1-10H3
• InChI Key: LYZRYIYFZLDGTN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₂O₇
• Molecular Weight: 620.80 g/mol
• Exact Mass: 620.37130399 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 7.60
• Atomic LogP (AlogP): 7.78
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9895	98.95%
Caco-2	-	0.7794	77.94%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8036	80.36%
OATP2B1 inhibitior	-	0.5648	56.48%
OATP1B1 inhibitior	+	0.8644	86.44%
OATP1B3 inhibitior	+	0.8783	87.83%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9865	98.65%
P-glycoprotein inhibitior	+	0.7385	73.85%
P-glycoprotein substrate	+	0.5843	58.43%
CYP3A4 substrate	+	0.6637	66.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8264	82.64%
CYP3A4 inhibition	-	0.5968	59.68%
CYP2C9 inhibition	-	0.7482	74.82%
CYP2C19 inhibition	-	0.7124	71.24%
CYP2D6 inhibition	-	0.9099	90.99%
CYP1A2 inhibition	-	0.5076	50.76%
CYP2C8 inhibition	+	0.7519	75.19%
CYP inhibitory promiscuity	-	0.9186	91.86%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.7019	70.19%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.8874	88.74%
Skin irritation	-	0.6446	64.46%
Skin corrosion	-	0.9326	93.26%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4669	46.69%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5769	57.69%
skin sensitisation	-	0.7650	76.50%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.4606	46.06%
Acute Oral Toxicity (c)	III	0.4141	41.41%
Estrogen receptor binding	+	0.7483	74.83%
Androgen receptor binding	+	0.7446	74.46%
Thyroid receptor binding	+	0.6209	62.09%
Glucocorticoid receptor binding	+	0.8160	81.60%
Aromatase binding	+	0.7850	78.50%
PPAR gamma	+	0.6932	69.32%
Honey bee toxicity	-	0.8012	80.12%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9951	99.51%

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	99.63%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.49%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.81%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	92.79%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.28%	89.00%
CHEMBL2581	P07339	Cathepsin D	89.62%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.42%	97.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.05%	93.40%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.62%	97.25%
CHEMBL4208	P20618	Proteasome component C5	86.99%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.95%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.44%	91.07%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.13%	89.34%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.50%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.00%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.41%	97.14%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.12%	85.31%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.83%	94.45%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.67%	96.90%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.27%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.42%	96.09%

Plants that contains it

• Moronobea coccinea

Cross-Links

• PubChem: 74412777
• LOTUS: LTS0117340
• wikiData: Q105159699