(-)-Idesolide

Details

• Internal ID: b3913de3-9723-47a9-ba0e-0774b8bc804c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: dimethyl (1'S,2R,3aS,7aR)-1',7a-dihydroxyspiro[6,7-dihydro-1,3-benzodioxole-2,6'-cyclohex-2-ene]-1',3a-dicarboxylate
• SMILES (Canonical): COC(=O)C1(C=CCCC12OC3(CCC=CC3(O2)C(=O)OC)O)O
• SMILES (Isomeric): COC(=O)[C@@]1(C=CCC[C@@]12O[C@@]3(CCC=C[C@@]3(O2)C(=O)OC)O)O
• InChI: InChI=1S/C16H20O8/c1-21-11(17)13(19)7-3-6-10-16(13)23-14(12(18)22-2)8-4-5-9-15(14,20)24-16/h3-4,7-8,19-20H,5-6,9-10H2,1-2H3/t13-,14-,15-,16-/m1/s1
• InChI Key: CMWOPTLOKFKJEC-KLHDSHLOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₈
• Molecular Weight: 340.32 g/mol
• Exact Mass: 340.11581759 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): -0.07
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9468	94.68%
Caco-2	+	0.5095	50.95%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8152	81.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9230	92.30%
OATP1B3 inhibitior	+	0.8880	88.80%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7670	76.70%
BSEP inhibitior	-	0.7315	73.15%
P-glycoprotein inhibitior	-	0.8041	80.41%
P-glycoprotein substrate	-	0.8569	85.69%
CYP3A4 substrate	+	0.5786	57.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8123	81.23%
CYP3A4 inhibition	-	0.8363	83.63%
CYP2C9 inhibition	-	0.9341	93.41%
CYP2C19 inhibition	-	0.9219	92.19%
CYP2D6 inhibition	-	0.9307	93.07%
CYP1A2 inhibition	-	0.9253	92.53%
CYP2C8 inhibition	-	0.7635	76.35%
CYP inhibitory promiscuity	-	0.9457	94.57%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.4729	47.29%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.7875	78.75%
Skin irritation	-	0.6980	69.80%
Skin corrosion	-	0.8659	86.59%
Ames mutagenesis	-	0.5270	52.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6722	67.22%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.5126	51.26%
skin sensitisation	-	0.8470	84.70%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.6094	60.94%
Acute Oral Toxicity (c)	I	0.4073	40.73%
Estrogen receptor binding	+	0.6233	62.33%
Androgen receptor binding	+	0.6669	66.69%
Thyroid receptor binding	+	0.6637	66.37%
Glucocorticoid receptor binding	+	0.6146	61.46%
Aromatase binding	+	0.6515	65.15%
PPAR gamma	-	0.5835	58.35%
Honey bee toxicity	-	0.8528	85.28%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.7565	75.65%

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	96.76%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	94.45%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.80%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.76%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.35%	94.45%
CHEMBL4208	P20618	Proteasome component C5	86.97%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.55%	91.07%

Plants that contains it

• Idesia polycarpa

Cross-Links

• PubChem: 45142131
• NPASS: NPC471156
• ChEMBL: CHEMBL2385169
• LOTUS: LTS0029320
• wikiData: Q104965295