7-deoxy-squalestatin H5

Details

• Internal ID: 283a14a3-96b6-45d4-a41f-046b6fef238c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: (1S,3S,4S,5R,6R)-1-[(E)-3,5-dimethyl-6-phenylhex-3-enyl]-4,6-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
• InChI: InChI=1S/C23H28O10/c1-13(10-14(2)11-15-6-4-3-5-7-15)8-9-21-12-16(24)23(33-21,20(29)30)22(31,19(27)28)17(32-21)18(25)26/h3-7,10,14,16-17,24,31H,8-9,11-12H2,1-2H3,(H,25,26)(H,27,28)(H,29,30)/b13-10+/t14?,16-,17-,21+,22-,23+/m1/s1
• InChI Key: ZRXQCQNNNZXCOQ-FJNSQNCQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₈O₁₀
• Molecular Weight: 464.50 g/mol
• Exact Mass: 464.16824709 g/mol
• Topological Polar Surface Area (TPSA): 171.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 1.19
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7629	76.29%
Caco-2	-	0.8074	80.74%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7166	71.66%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8914	89.14%
OATP1B3 inhibitior	+	0.9620	96.20%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7271	72.71%
BSEP inhibitior	+	0.6646	66.46%
P-glycoprotein inhibitior	-	0.5512	55.12%
P-glycoprotein substrate	-	0.5460	54.60%
CYP3A4 substrate	+	0.6101	61.01%
CYP2C9 substrate	-	0.5992	59.92%
CYP2D6 substrate	-	0.8695	86.95%
CYP3A4 inhibition	-	0.6879	68.79%
CYP2C9 inhibition	-	0.8660	86.60%
CYP2C19 inhibition	-	0.8632	86.32%
CYP2D6 inhibition	-	0.9229	92.29%
CYP1A2 inhibition	-	0.8387	83.87%
CYP2C8 inhibition	-	0.5826	58.26%
CYP inhibitory promiscuity	-	0.9508	95.08%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5174	51.74%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9455	94.55%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9048	90.48%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4707	47.07%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.6271	62.71%
skin sensitisation	-	0.8432	84.32%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.7385	73.85%
Acute Oral Toxicity (c)	I	0.5202	52.02%
Estrogen receptor binding	+	0.8511	85.11%
Androgen receptor binding	+	0.6720	67.20%
Thyroid receptor binding	+	0.5503	55.03%
Glucocorticoid receptor binding	+	0.7719	77.19%
Aromatase binding	+	0.7296	72.96%
PPAR gamma	+	0.6158	61.58%
Honey bee toxicity	-	0.8458	84.58%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9902	99.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	99.27%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.74%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.65%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.24%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.08%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.72%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.02%	94.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.02%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.27%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.24%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.18%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.85%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	81.72%	94.73%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.04%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587726
• LOTUS: LTS0146775
• wikiData: Q77572693