Haterumadysin C

Details

• Internal ID: aed88862-bf54-4462-aba9-619830f6a900
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans
• IUPAC Name: [(2S,2'S,3aR,6R)-6-hydroperoxy-3,3,6-trimethylspiro[1,3a,4,5-tetrahydroindene-2,3'-2H-furan]-2'-yl] acetate
• InChI: InChI=1S/C17H24O5/c1-11(18)21-14-17(7-8-20-14)10-12-9-16(4,22-19)6-5-13(12)15(17,2)3/h7-9,13-14,19H,5-6,10H2,1-4H3/t13-,14+,16-,17+/m1/s1
• InChI Key: BSFICGFQJWDMBX-WTTBNOFXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₅
• Molecular Weight: 308.40 g/mol
• Exact Mass: 308.16237386 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 3.42
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• CHEMBL495667

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9875	98.75%
Caco-2	+	0.6722	67.22%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6940	69.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8959	89.59%
OATP1B3 inhibitior	+	0.8341	83.41%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5821	58.21%
BSEP inhibitior	+	0.6790	67.90%
P-glycoprotein inhibitior	-	0.8643	86.43%
P-glycoprotein substrate	-	0.7667	76.67%
CYP3A4 substrate	+	0.6419	64.19%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8574	85.74%
CYP3A4 inhibition	-	0.7859	78.59%
CYP2C9 inhibition	-	0.6452	64.52%
CYP2C19 inhibition	-	0.6645	66.45%
CYP2D6 inhibition	-	0.9226	92.26%
CYP1A2 inhibition	+	0.5408	54.08%
CYP2C8 inhibition	-	0.6710	67.10%
CYP inhibitory promiscuity	-	0.8381	83.81%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5696	56.96%
Eye corrosion	-	0.9734	97.34%
Eye irritation	-	0.9359	93.59%
Skin irritation	-	0.5605	56.05%
Skin corrosion	-	0.9077	90.77%
Ames mutagenesis	-	0.6554	65.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5620	56.20%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5291	52.91%
skin sensitisation	-	0.7353	73.53%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.7866	78.66%
Acute Oral Toxicity (c)	III	0.4555	45.55%
Estrogen receptor binding	+	0.7558	75.58%
Androgen receptor binding	+	0.5945	59.45%
Thyroid receptor binding	+	0.6181	61.81%
Glucocorticoid receptor binding	+	0.7899	78.99%
Aromatase binding	+	0.6892	68.92%
PPAR gamma	-	0.5148	51.48%
Honey bee toxicity	-	0.8691	86.91%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5162	51.62%
Fish aquatic toxicity	+	0.9888	98.88%

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	96.92%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.81%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.08%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.07%	89.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.81%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.16%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.69%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.12%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.53%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.89%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.90%	92.94%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.28%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11843172
• LOTUS: LTS0020939
• wikiData: Q104945225