7-(3,4-Dihydroxybenzoyl)-3-(3-hydroxy-3-methylbut-1-enyl)-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: 2c8c3dba-5891-4970-80ea-34f1d545649e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 7-(3,4-dihydroxybenzoyl)-3-(3-hydroxy-3-methylbut-1-enyl)-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)C=CC(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)C=CC(C)(C)O)C
• InChI: InChI=1S/C38H50O7/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/h11-12,14-17,19,25-26,39-40,44H,13,18,20-21H2,1-10H3
• InChI Key: JLAFCMSSCDCWHQ-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: 7.20
• Atomic LogP (AlogP): 7.56
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9867	98.67%
Caco-2	-	0.7818	78.18%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8025	80.25%
OATP2B1 inhibitior	-	0.5666	56.66%
OATP1B1 inhibitior	+	0.8571	85.71%
OATP1B3 inhibitior	+	0.9618	96.18%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9929	99.29%
P-glycoprotein inhibitior	+	0.7647	76.47%
P-glycoprotein substrate	+	0.5979	59.79%
CYP3A4 substrate	+	0.6787	67.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8330	83.30%
CYP3A4 inhibition	-	0.9200	92.00%
CYP2C9 inhibition	+	0.7271	72.71%
CYP2C19 inhibition	+	0.6243	62.43%
CYP2D6 inhibition	-	0.8253	82.53%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	+	0.7409	74.09%
CYP inhibitory promiscuity	-	0.5148	51.48%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6726	67.26%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.8777	87.77%
Skin irritation	-	0.6424	64.24%
Skin corrosion	-	0.9008	90.08%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6632	66.32%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.5127	51.27%
skin sensitisation	-	0.6667	66.67%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5879	58.79%
Acute Oral Toxicity (c)	III	0.6713	67.13%
Estrogen receptor binding	+	0.7863	78.63%
Androgen receptor binding	+	0.7728	77.28%
Thyroid receptor binding	+	0.6738	67.38%
Glucocorticoid receptor binding	+	0.8029	80.29%
Aromatase binding	+	0.7475	74.75%
PPAR gamma	+	0.7166	71.66%
Honey bee toxicity	-	0.7727	77.27%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9945	99.45%

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	99.24%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.37%	91.49%
CHEMBL2581	P07339	Cathepsin D	94.09%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.76%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.91%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.99%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.94%	93.40%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.47%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.20%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.90%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.68%	100.00%
CHEMBL4208	P20618	Proteasome component C5	86.44%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.15%	97.25%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.38%	96.90%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.80%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.56%	97.14%
CHEMBL3232685	O00257	E3 SUMO-protein ligase CBX4	83.06%	93.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.03%	92.94%
CHEMBL1902	P62942	FK506-binding protein 1A	81.66%	97.05%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.65%	89.34%
CHEMBL340	P08684	Cytochrome P450 3A4	81.00%	91.19%

Plants that contains it

• Moronobea coccinea
• Symphonia globulifera

Cross-Links

• PubChem: 74412776
• LOTUS: LTS0135736
• wikiData: Q105130600