Oidiolactone E

Details

• Internal ID: 025cd4b8-e2b0-4427-90e3-6283cc7a07b7
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: (4aR,6aR,7S,10aS,10bR)-4a-hydroxy-7,10a-dimethyl-2-oxo-4,6a,8,9,10,10b-hexahydro-1H-benzo[f]isochromene-7-carboxylic acid
• SMILES (Canonical): CC12CCCC(C1C=CC3(C2CC(=O)OC3)O)(C)C(=O)O
• SMILES (Isomeric): C[C@]12CCC[C@]([C@@H]1C=C[C@]3([C@@H]2CC(=O)OC3)O)(C)C(=O)O
• InChI: InChI=1S/C16H22O5/c1-14-5-3-6-15(2,13(18)19)10(14)4-7-16(20)9-21-12(17)8-11(14)16/h4,7,10-11,20H,3,5-6,8-9H2,1-2H3,(H,18,19)/t10-,11-,14+,15+,16+/m1/s1
• InChI Key: NVIADQMRRQMNGW-VMICZAGFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₅
• Molecular Weight: 294.34 g/mol
• Exact Mass: 294.14672380 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.75
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• Oidiolactone-E
• CHEMBL455749

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9491	94.91%
Caco-2	+	0.6713	67.13%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8502	85.02%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.8648	86.48%
OATP1B3 inhibitior	+	0.9245	92.45%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6608	66.08%
BSEP inhibitior	-	0.7105	71.05%
P-glycoprotein inhibitior	-	0.9369	93.69%
P-glycoprotein substrate	-	0.7907	79.07%
CYP3A4 substrate	+	0.5634	56.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8828	88.28%
CYP3A4 inhibition	-	0.7764	77.64%
CYP2C9 inhibition	-	0.9447	94.47%
CYP2C19 inhibition	-	0.9344	93.44%
CYP2D6 inhibition	-	0.9490	94.90%
CYP1A2 inhibition	-	0.8213	82.13%
CYP2C8 inhibition	-	0.8425	84.25%
CYP inhibitory promiscuity	-	0.9839	98.39%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6976	69.76%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9153	91.53%
Skin irritation	-	0.6447	64.47%
Skin corrosion	-	0.9394	93.94%
Ames mutagenesis	-	0.5470	54.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.7694	76.94%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5303	53.03%
skin sensitisation	-	0.8843	88.43%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5508	55.08%
Acute Oral Toxicity (c)	III	0.5245	52.45%
Estrogen receptor binding	+	0.6950	69.50%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5304	53.04%
Glucocorticoid receptor binding	+	0.6565	65.65%
Aromatase binding	-	0.5184	51.84%
PPAR gamma	+	0.5390	53.90%
Honey bee toxicity	-	0.9272	92.72%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9465	94.65%

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	95.67%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.01%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.88%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.40%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.78%	86.33%
CHEMBL2581	P07339	Cathepsin D	86.63%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.34%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.87%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.32%	89.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.43%	93.04%
CHEMBL221	P23219	Cyclooxygenase-1	81.22%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.31%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10780127
• LOTUS: LTS0073265
• wikiData: Q77381489