Haterumadysin A

Details

• Internal ID: 1a2cff35-d75d-4452-954f-df1eadb04108
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans
• IUPAC Name: [(2S,3S,3'aR)-3',3',6'-trimethylspiro[2H-furan-3,2'-4,5-dihydro-3aH-indene]-2-yl] acetate
• InChI: InChI=1S/C17H22O3/c1-11-5-6-14-13(9-11)10-17(16(14,3)4)7-8-19-15(17)20-12(2)18/h7-10,14-15H,5-6H2,1-4H3/t14-,15+,17+/m1/s1
• InChI Key: NSHKABTZHUWSGC-VYDXJSESSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₃
• Molecular Weight: 274.35 g/mol
• Exact Mass: 274.15689456 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.73
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• ((2S,3S,3'aR)-3',3',6'-trimethylspiro(2H-furan-3,2'-4,5-dihydro-3aH-indene)-2-yl) acetate
• [(2S,3S,3'aR)-3',3',6'-trimethylspiro[2H-furan-3,2'-4,5-dihydro-3aH-indene]-2-yl] acetate
• RefChem:145323
• 904691-14-1
• CHEMBL495666

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.8240	82.40%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4902	49.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8857	88.57%
OATP1B3 inhibitior	+	0.9039	90.39%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.7082	70.82%
P-glycoprotein inhibitior	-	0.8788	87.88%
P-glycoprotein substrate	-	0.7804	78.04%
CYP3A4 substrate	+	0.6377	63.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8707	87.07%
CYP3A4 inhibition	-	0.8394	83.94%
CYP2C9 inhibition	-	0.7261	72.61%
CYP2C19 inhibition	-	0.6378	63.78%
CYP2D6 inhibition	-	0.8842	88.42%
CYP1A2 inhibition	+	0.6334	63.34%
CYP2C8 inhibition	-	0.5918	59.18%
CYP inhibitory promiscuity	-	0.7295	72.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4803	48.03%
Eye corrosion	-	0.9176	91.76%
Eye irritation	-	0.8085	80.85%
Skin irritation	-	0.5248	52.48%
Skin corrosion	-	0.8666	86.66%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6546	65.46%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5802	58.02%
skin sensitisation	+	0.5282	52.82%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.5269	52.69%
Acute Oral Toxicity (c)	III	0.6620	66.20%
Estrogen receptor binding	+	0.8042	80.42%
Androgen receptor binding	+	0.5707	57.07%
Thyroid receptor binding	+	0.5304	53.04%
Glucocorticoid receptor binding	+	0.6236	62.36%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6617	66.17%
Honey bee toxicity	-	0.8655	86.55%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6355	63.55%
Fish aquatic toxicity	+	0.9835	98.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.87%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.42%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.83%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.94%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.23%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.16%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.12%	95.89%
CHEMBL2581	P07339	Cathepsin D	82.49%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.90%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	80.63%	91.19%
CHEMBL5028	O14672	ADAM10	80.58%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11843169
• LOTUS: LTS0005562
• wikiData: Q105185037