Methyl 5-[9,12-dimethyl-3-oxo-10-[(2-phenylacetyl)oxymethyl]-2-oxatricyclo[6.3.1.04,12]dodec-4-en-9-yl]-3-methylpentanoate

Details

• Internal ID: 319219c3-8d16-4b72-8a18-dc23371dd6dc
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: methyl 5-[9,12-dimethyl-3-oxo-10-[(2-phenylacetyl)oxymethyl]-2-oxatricyclo[6.3.1.04,12]dodec-4-en-9-yl]-3-methylpentanoate
• SMILES (Canonical): CC(CCC1(C2CCC=C3C2(C(CC1COC(=O)CC4=CC=CC=C4)OC3=O)C)C)CC(=O)OC
• SMILES (Isomeric): CC(CCC1(C2CCC=C3C2(C(CC1COC(=O)CC4=CC=CC=C4)OC3=O)C)C)CC(=O)OC
• InChI: InChI=1S/C29H38O6/c1-19(15-25(30)33-4)13-14-28(2)21(18-34-26(31)16-20-9-6-5-7-10-20)17-24-29(3)22(27(32)35-24)11-8-12-23(28)29/h5-7,9-11,19,21,23-24H,8,12-18H2,1-4H3
• InChI Key: YWDQSLLBRGADIX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₈O₆
• Molecular Weight: 482.60 g/mol
• Exact Mass: 482.26683893 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 5.05
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	-	0.6570	65.70%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8214	82.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8599	85.99%
OATP1B3 inhibitior	+	0.9702	97.02%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9900	99.00%
P-glycoprotein inhibitior	+	0.8725	87.25%
P-glycoprotein substrate	+	0.5846	58.46%
CYP3A4 substrate	+	0.6940	69.40%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9031	90.31%
CYP3A4 inhibition	+	0.6464	64.64%
CYP2C9 inhibition	-	0.7703	77.03%
CYP2C19 inhibition	-	0.7376	73.76%
CYP2D6 inhibition	-	0.9047	90.47%
CYP1A2 inhibition	-	0.6390	63.90%
CYP2C8 inhibition	+	0.5229	52.29%
CYP inhibitory promiscuity	-	0.5543	55.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5986	59.86%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.9389	93.89%
Skin irritation	-	0.6625	66.25%
Skin corrosion	-	0.9597	95.97%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8724	87.24%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8825	88.25%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.6172	61.72%
Acute Oral Toxicity (c)	III	0.6598	65.98%
Estrogen receptor binding	+	0.8319	83.19%
Androgen receptor binding	+	0.6206	62.06%
Thyroid receptor binding	+	0.6497	64.97%
Glucocorticoid receptor binding	+	0.8539	85.39%
Aromatase binding	+	0.6613	66.13%
PPAR gamma	+	0.5946	59.46%
Honey bee toxicity	-	0.8451	84.51%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
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
CHEMBL221	P23219	Cyclooxygenase-1	97.68%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.28%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.21%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	94.40%	83.82%
CHEMBL2581	P07339	Cathepsin D	93.41%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.46%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.16%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.27%	85.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.66%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.63%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.41%	96.47%
CHEMBL5028	O14672	ADAM10	86.31%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.91%	92.62%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.42%	93.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.93%	97.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.44%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.19%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	83.61%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	83.39%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.12%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.40%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.01%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.89%	99.23%

Plants that contains it

• Moquiniastrum paniculatum

Cross-Links

• PubChem: 163006436
• LOTUS: LTS0029526
• wikiData: Q105366469