[3,6-Dihydroxy-2,6-dimethyl-10-methylidene-8-(2-methylpropanoyloxy)-11-oxo-12-oxatricyclo[7.3.1.02,7]tridecan-13-yl] 2-methylbut-2-enoate

Details

• Internal ID: 017e7e86-732a-4435-8b8f-e9cee1893961
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [3,6-dihydroxy-2,6-dimethyl-10-methylidene-8-(2-methylpropanoyloxy)-11-oxo-12-oxatricyclo[7.3.1.02,7]tridecan-13-yl] 2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C2C(C3C(CCC(C3(C1OC(=O)C2=C)C)O)(C)O)OC(=O)C(C)C
• SMILES (Isomeric): CC=C(C)C(=O)OC1C2C(C3C(CCC(C3(C1OC(=O)C2=C)C)O)(C)O)OC(=O)C(C)C
• InChI: InChI=1S/C24H34O8/c1-8-12(4)21(27)31-17-15-13(5)22(28)32-19(17)24(7)14(25)9-10-23(6,29)18(24)16(15)30-20(26)11(2)3/h8,11,14-19,25,29H,5,9-10H2,1-4,6-7H3
• InChI Key: JOTJIQAFSVPANH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₈
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.22536804 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9728	97.28%
Caco-2	-	0.5872	58.72%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6962	69.62%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8837	88.37%
OATP1B3 inhibitior	+	0.8912	89.12%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.5509	55.09%
P-glycoprotein inhibitior	+	0.6256	62.56%
P-glycoprotein substrate	-	0.6086	60.86%
CYP3A4 substrate	+	0.6710	67.10%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9066	90.66%
CYP3A4 inhibition	+	0.5394	53.94%
CYP2C9 inhibition	-	0.8623	86.23%
CYP2C19 inhibition	-	0.8750	87.50%
CYP2D6 inhibition	-	0.9256	92.56%
CYP1A2 inhibition	-	0.8305	83.05%
CYP2C8 inhibition	-	0.7670	76.70%
CYP inhibitory promiscuity	-	0.9530	95.30%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6256	62.56%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9145	91.45%
Skin irritation	-	0.5169	51.69%
Skin corrosion	-	0.8822	88.22%
Ames mutagenesis	-	0.5164	51.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.4936	49.36%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.7283	72.83%
skin sensitisation	-	0.6685	66.85%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.6877	68.77%
Acute Oral Toxicity (c)	III	0.6059	60.59%
Estrogen receptor binding	+	0.7646	76.46%
Androgen receptor binding	+	0.6368	63.68%
Thyroid receptor binding	+	0.5745	57.45%
Glucocorticoid receptor binding	+	0.6828	68.28%
Aromatase binding	+	0.6123	61.23%
PPAR gamma	+	0.6704	67.04%
Honey bee toxicity	-	0.7108	71.08%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9655	96.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	98.25%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.66%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.39%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.74%	97.25%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	92.52%	85.30%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.80%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.69%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.51%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.16%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.88%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.36%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.25%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.08%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.38%	86.33%
CHEMBL2581	P07339	Cathepsin D	85.15%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	84.82%	91.19%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.81%	91.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.76%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.28%	97.14%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.23%	92.88%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.51%	93.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.42%	82.69%

Plants that contains it

• Sphagneticola trilobata

Cross-Links

• PubChem: 74065512
• LOTUS: LTS0047442
• wikiData: Q105132523