Isoivaxillin

Details

• Internal ID: b1dd2b4d-13c4-4e40-958b-561186827c7b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (1R,3R,5R,8S,10R,12S,15R)-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-14-one
• InChI: InChI=1S/C15H22O4/c1-8-9-6-12-14(2,19-12)5-4-11-15(3,18-11)7-10(9)17-13(8)16/h8-12H,4-7H2,1-3H3/t8-,9-,10+,11+,12-,14-,15-/m1/s1
• InChI Key: NEDIZKCLFIUESJ-OLTWEKASSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 51.40 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.05
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9805	98.05%
Caco-2	+	0.8335	83.35%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5365	53.65%
OATP2B1 inhibitior	-	0.8526	85.26%
OATP1B1 inhibitior	+	0.9471	94.71%
OATP1B3 inhibitior	+	0.9731	97.31%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8764	87.64%
P-glycoprotein inhibitior	-	0.8280	82.80%
P-glycoprotein substrate	-	0.7276	72.76%
CYP3A4 substrate	+	0.5942	59.42%
CYP2C9 substrate	-	0.5973	59.73%
CYP2D6 substrate	-	0.8411	84.11%
CYP3A4 inhibition	-	0.8633	86.33%
CYP2C9 inhibition	-	0.8613	86.13%
CYP2C19 inhibition	-	0.8663	86.63%
CYP2D6 inhibition	-	0.9543	95.43%
CYP1A2 inhibition	+	0.5138	51.38%
CYP2C8 inhibition	-	0.9390	93.90%
CYP inhibitory promiscuity	-	0.9839	98.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6344	63.44%
Eye corrosion	-	0.9643	96.43%
Eye irritation	-	0.9536	95.36%
Skin irritation	-	0.5274	52.74%
Skin corrosion	-	0.7577	75.77%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6653	66.53%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.7781	77.81%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.6484	64.84%
Acute Oral Toxicity (c)	III	0.5345	53.45%
Estrogen receptor binding	+	0.7768	77.68%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.7188	71.88%
Glucocorticoid receptor binding	+	0.7131	71.31%
Aromatase binding	+	0.5705	57.05%
PPAR gamma	+	0.5884	58.84%
Honey bee toxicity	-	0.7760	77.60%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9186	91.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.25%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.95%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.47%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.01%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.69%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.54%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.14%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.38%	96.77%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.27%	93.04%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.17%	93.40%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.85%	94.78%
CHEMBL1871	P10275	Androgen Receptor	81.44%	96.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.83%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.40%	94.45%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.08%	86.00%

Plants that contains it

• Carpesium abrotanoides

Cross-Links

• PubChem: 13992470
• LOTUS: LTS0138421
• wikiData: Q105177830