Ovalifoliolatin B

Details

• Internal ID: 8ebe7a77-ec60-4693-98fe-3dec5da9227c
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Cyclic diarylheptanoids > Meta,para-diphenylether diarylheptanoids
• IUPAC Name: (8Z)-4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),8,15,18-heptaen-12-one
• SMILES (Canonical): COC1=C2C=C(C=CCCC(=O)CCC3=CC=C(O2)C=C3)C=C1
• SMILES (Isomeric): COC1=C2C=C(/C=C\CCC(=O)CCC3=CC=C(O2)C=C3)C=C1
• InChI: InChI=1S/C20H20O3/c1-22-19-13-9-16-4-2-3-5-17(21)10-6-15-7-11-18(12-8-15)23-20(19)14-16/h2,4,7-9,11-14H,3,5-6,10H2,1H3/b4-2-
• InChI Key: QOGTVHQGZNQSJZ-RQOWECAXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₃
• Molecular Weight: 308.40 g/mol
• Exact Mass: 308.14124450 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.80
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8543	85.43%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6591	65.91%
OATP2B1 inhibitior	-	0.7142	71.42%
OATP1B1 inhibitior	+	0.9568	95.68%
OATP1B3 inhibitior	+	0.9796	97.96%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9559	95.59%
P-glycoprotein inhibitior	-	0.4379	43.79%
P-glycoprotein substrate	-	0.8190	81.90%
CYP3A4 substrate	+	0.5463	54.63%
CYP2C9 substrate	+	0.6021	60.21%
CYP2D6 substrate	-	0.7181	71.81%
CYP3A4 inhibition	-	0.7947	79.47%
CYP2C9 inhibition	-	0.6467	64.67%
CYP2C19 inhibition	+	0.7998	79.98%
CYP2D6 inhibition	-	0.9286	92.86%
CYP1A2 inhibition	+	0.8609	86.09%
CYP2C8 inhibition	-	0.7149	71.49%
CYP inhibitory promiscuity	+	0.5649	56.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8443	84.43%
Carcinogenicity (trinary)	Non-required	0.4982	49.82%
Eye corrosion	-	0.9102	91.02%
Eye irritation	-	0.6230	62.30%
Skin irritation	-	0.7570	75.70%
Skin corrosion	-	0.9871	98.71%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8672	86.72%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.5551	55.51%
skin sensitisation	-	0.7595	75.95%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.7068	70.68%
Acute Oral Toxicity (c)	III	0.6631	66.31%
Estrogen receptor binding	+	0.7362	73.62%
Androgen receptor binding	+	0.6450	64.50%
Thyroid receptor binding	-	0.4948	49.48%
Glucocorticoid receptor binding	+	0.6296	62.96%
Aromatase binding	+	0.8294	82.94%
PPAR gamma	+	0.5947	59.47%
Honey bee toxicity	-	0.9032	90.32%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9513	95.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.53%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.64%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.21%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.75%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.17%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.06%	94.45%
CHEMBL4208	P20618	Proteasome component C5	88.69%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.18%	94.00%
CHEMBL2535	P11166	Glucose transporter	85.98%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.26%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.48%	99.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.30%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.04%	95.89%

Plants that contains it

• Boswellia ovalifoliolata

Cross-Links

• PubChem: 101258447
• NPASS: NPC83684