Ivaxillarin

Details

• Internal ID: f168899c-c400-4558-aae8-5f6afaf1611e
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (1S,2R,4R,5S,9R,10S,11R)-10-hydroxy-2,11-dimethyl-6-methylidene-8-oxatetracyclo[8.3.0.02,4.05,9]tridecane-7,12-dione
• InChI: InChI=1S/C15H18O4/c1-6-11-8-5-14(8,3)10-4-9(16)7(2)15(10,18)12(11)19-13(6)17/h7-8,10-12,18H,1,4-5H2,2-3H3/t7-,8+,10-,11+,12+,14+,15+/m0/s1
• InChI Key: RBVWZZVWXSRAIP-MNFJMAJKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.08
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL520506

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9822	98.22%
Caco-2	+	0.5167	51.67%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6971	69.71%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.9053	90.53%
OATP1B3 inhibitior	+	0.9106	91.06%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9604	96.04%
P-glycoprotein inhibitior	-	0.8607	86.07%
P-glycoprotein substrate	-	0.7722	77.22%
CYP3A4 substrate	+	0.5989	59.89%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8919	89.19%
CYP3A4 inhibition	-	0.6071	60.71%
CYP2C9 inhibition	-	0.8454	84.54%
CYP2C19 inhibition	-	0.8185	81.85%
CYP2D6 inhibition	-	0.9544	95.44%
CYP1A2 inhibition	-	0.6248	62.48%
CYP2C8 inhibition	-	0.8734	87.34%
CYP inhibitory promiscuity	-	0.9414	94.14%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5653	56.53%
Eye corrosion	-	0.9831	98.31%
Eye irritation	-	0.6262	62.62%
Skin irritation	-	0.5220	52.20%
Skin corrosion	-	0.8842	88.42%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6014	60.14%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.6783	67.83%
skin sensitisation	-	0.7427	74.27%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.7085	70.85%
Acute Oral Toxicity (c)	II	0.4306	43.06%
Estrogen receptor binding	+	0.7842	78.42%
Androgen receptor binding	+	0.6500	65.00%
Thyroid receptor binding	-	0.5387	53.87%
Glucocorticoid receptor binding	-	0.5479	54.79%
Aromatase binding	-	0.7393	73.93%
PPAR gamma	-	0.5650	56.50%
Honey bee toxicity	-	0.8300	83.00%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9963	99.63%

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	95.95%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.70%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.88%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.59%	85.14%
CHEMBL299	P17252	Protein kinase C alpha	87.69%	98.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.31%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.24%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.82%	99.23%
CHEMBL1902	P62942	FK506-binding protein 1A	85.65%	97.05%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.19%	97.14%
CHEMBL2996	Q05655	Protein kinase C delta	84.13%	97.79%
CHEMBL221	P23219	Cyclooxygenase-1	81.94%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.88%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.75%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.04%	100.00%

Plants that contains it

• Iva axillaris

Cross-Links

• PubChem: 12304526
• LOTUS: LTS0174648
• wikiData: Q105233378