Oryzalic acid A

Details

• Internal ID: 76353c78-eb20-4d2c-934b-0934dbe84f2e
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 2-[5-(carboxymethyl)-5,10-dimethyl-11-oxatetracyclo[7.3.1.01,6.010,12]tridecan-4-yl]-2-methylpropanoic acid
• SMILES (Canonical): CC1(C2CCC3CC2(CCC1C(C)(C)C(=O)O)C4C3(O4)C)CC(=O)O
• SMILES (Isomeric): CC1(C2CCC3CC2(CCC1C(C)(C)C(=O)O)C4C3(O4)C)CC(=O)O
• InChI: InChI=1S/C20H30O5/c1-17(2,16(23)24)12-7-8-20-9-11(19(4)15(20)25-19)5-6-13(20)18(12,3)10-14(21)22/h11-13,15H,5-10H2,1-4H3,(H,21,22)(H,23,24)
• InChI Key: QGTMYAPGXJWNQR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₅
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.20932405 g/mol
• Topological Polar Surface Area (TPSA): 87.10 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.56
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• CHEBI:175483
• DTXSID201102322
• 134859-97-5
• 2,8a-Methano-8aH-benzo[3,4]cyclohept[1,2-b]oxirene-5,6-diacetic acid, decahydro-alpha6,alpha6,1a,5-tetramethyl-, (1aS,2R,4aS,5S,6S,8aR,8bR)-
• 2-[5-(carboxymethyl)-5,10-dimethyl-11-oxatetracyclo[7.3.1.01,6.010,12]tridecan-4-yl]-2-methylpropanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9198	91.98%
Caco-2	+	0.6456	64.56%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7015	70.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8930	89.30%
OATP1B3 inhibitior	+	0.9456	94.56%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7853	78.53%
P-glycoprotein inhibitior	-	0.7326	73.26%
P-glycoprotein substrate	-	0.7809	78.09%
CYP3A4 substrate	+	0.6296	62.96%
CYP2C9 substrate	-	0.5918	59.18%
CYP2D6 substrate	-	0.8538	85.38%
CYP3A4 inhibition	-	0.6845	68.45%
CYP2C9 inhibition	-	0.8106	81.06%
CYP2C19 inhibition	-	0.9010	90.10%
CYP2D6 inhibition	-	0.9471	94.71%
CYP1A2 inhibition	-	0.7892	78.92%
CYP2C8 inhibition	-	0.7753	77.53%
CYP inhibitory promiscuity	-	0.9434	94.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.7639	76.39%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.9125	91.25%
Skin irritation	-	0.6192	61.92%
Skin corrosion	-	0.9256	92.56%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4804	48.04%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.5742	57.42%
skin sensitisation	-	0.7631	76.31%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6632	66.32%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.7869	78.69%
Acute Oral Toxicity (c)	III	0.5756	57.56%
Estrogen receptor binding	+	0.8979	89.79%
Androgen receptor binding	-	0.4871	48.71%
Thyroid receptor binding	+	0.6093	60.93%
Glucocorticoid receptor binding	+	0.7613	76.13%
Aromatase binding	+	0.5497	54.97%
PPAR gamma	-	0.6088	60.88%
Honey bee toxicity	-	0.8710	87.10%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9730	97.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.28%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.11%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.66%	96.77%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	90.54%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.25%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.30%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.40%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.67%	93.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.72%	96.38%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.53%	97.28%
CHEMBL1902	P62942	FK506-binding protein 1A	80.22%	97.05%

Plants that contains it

• Oryza sativa

Cross-Links

• PubChem: 131752211
• LOTUS: LTS0015031
• wikiData: Q104401819