Deacetylaxivalin

Details

• Internal ID: e6c6f34b-98fb-41bd-bac2-e61e0af39775
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (1S,2R,4R,5S,9R,10S,11S,12S)-10,12-dihydroxy-2,11-dimethyl-6-methylidene-8-oxatetracyclo[8.3.0.02,4.05,9]tridecan-7-one
• InChI: InChI=1S/C15H20O4/c1-6-11-8-5-14(8,3)10-4-9(16)7(2)15(10,18)12(11)19-13(6)17/h7-12,16,18H,1,4-5H2,2-3H3/t7-,8+,9-,10-,11+,12+,14+,15+/m0/s1
• InChI Key: HXBGCYMOHIGLRB-RWDDTAIWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 0.87
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• CHEMBL485059

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9712	97.12%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.5277	52.77%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5345	53.45%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.9246	92.46%
OATP1B3 inhibitior	+	0.9492	94.92%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9724	97.24%
P-glycoprotein inhibitior	-	0.9282	92.82%
P-glycoprotein substrate	-	0.7000	70.00%
CYP3A4 substrate	+	0.6295	62.95%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.8527	85.27%
CYP3A4 inhibition	-	0.6572	65.72%
CYP2C9 inhibition	-	0.8218	82.18%
CYP2C19 inhibition	-	0.8053	80.53%
CYP2D6 inhibition	-	0.9392	93.92%
CYP1A2 inhibition	-	0.6981	69.81%
CYP2C8 inhibition	-	0.9289	92.89%
CYP inhibitory promiscuity	-	0.8991	89.91%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5601	56.01%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.8530	85.30%
Skin irritation	-	0.5350	53.50%
Skin corrosion	-	0.9050	90.50%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7381	73.81%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.6087	60.87%
skin sensitisation	-	0.7582	75.82%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.5168	51.68%
Acute Oral Toxicity (c)	III	0.2766	27.66%
Estrogen receptor binding	+	0.6502	65.02%
Androgen receptor binding	+	0.5989	59.89%
Thyroid receptor binding	-	0.4935	49.35%
Glucocorticoid receptor binding	+	0.6308	63.08%
Aromatase binding	-	0.7391	73.91%
PPAR gamma	-	0.6376	63.76%
Honey bee toxicity	-	0.7679	76.79%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9907	99.07%

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	97.10%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.95%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.08%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.40%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	88.88%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.97%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.35%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.84%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.66%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.99%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.85%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.75%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.54%	97.14%
CHEMBL2996	Q05655	Protein kinase C delta	81.26%	97.79%

Plants that contains it

• Iva axillaris

Cross-Links

• PubChem: 44575778
• LOTUS: LTS0165805
• wikiData: Q105034901