Hippospongin A

Details

• Internal ID: 11bef695-1351-4b16-9dd6-5731b25c14f9
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 3-[4-[5-[4-[3-(furan-3-yl)propyl]furan-2-yl]-4-methylpentyl]furan-2-yl]-2-methylpropanoic acid
• SMILES (Canonical): CC(CCCC1=COC(=C1)CC(C)C(=O)O)CC2=CC(=CO2)CCCC3=COC=C3
• SMILES (Isomeric): CC(CCCC1=COC(=C1)CC(C)C(=O)O)CC2=CC(=CO2)CCCC3=COC=C3
• InChI: InChI=1S/C25H32O5/c1-18(5-3-7-21-14-24(30-17-21)12-19(2)25(26)27)11-23-13-22(16-29-23)8-4-6-20-9-10-28-15-20/h9-10,13-19H,3-8,11-12H2,1-2H3,(H,26,27)
• InChI Key: XBNXDSNAWAAPPE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₂O₅
• Molecular Weight: 412.50 g/mol
• Exact Mass: 412.22497412 g/mol
• Topological Polar Surface Area (TPSA): 76.70 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 6.11
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 13

Synonyms

• CHEMBL462239

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9760	97.60%
Caco-2	-	0.7125	71.25%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7555	75.55%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.7934	79.34%
OATP1B3 inhibitior	+	0.9078	90.78%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9192	91.92%
P-glycoprotein inhibitior	+	0.7174	71.74%
P-glycoprotein substrate	-	0.6716	67.16%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	+	0.6302	63.02%
CYP2D6 substrate	-	0.8666	86.66%
CYP3A4 inhibition	-	0.8153	81.53%
CYP2C9 inhibition	-	0.8619	86.19%
CYP2C19 inhibition	-	0.8940	89.40%
CYP2D6 inhibition	-	0.9250	92.50%
CYP1A2 inhibition	-	0.7315	73.15%
CYP2C8 inhibition	-	0.7136	71.36%
CYP inhibitory promiscuity	-	0.9513	95.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6628	66.28%
Eye corrosion	-	0.9389	93.89%
Eye irritation	-	0.9124	91.24%
Skin irritation	-	0.7414	74.14%
Skin corrosion	-	0.9445	94.45%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8450	84.50%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8521	85.21%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.7533	75.33%
Acute Oral Toxicity (c)	III	0.8277	82.77%
Estrogen receptor binding	-	0.5091	50.91%
Androgen receptor binding	+	0.7251	72.51%
Thyroid receptor binding	-	0.5526	55.26%
Glucocorticoid receptor binding	+	0.6521	65.21%
Aromatase binding	-	0.6505	65.05%
PPAR gamma	+	0.7282	72.82%
Honey bee toxicity	-	0.9321	93.21%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9743	97.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.45%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.31%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.77%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.84%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.51%	90.71%
CHEMBL221	P23219	Cyclooxygenase-1	92.11%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.65%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.64%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.88%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.76%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.17%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.83%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.29%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.55%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10409440
• LOTUS: LTS0224351
• wikiData: Q105324599