spongosoritin A

Details

• Internal ID: 906b6895-5a5d-4a5a-b80c-58e7b9180c80
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans
• IUPAC Name: methyl (2Z)-2-[(5R)-3-ethyl-5-[(E,2R)-2-ethylhex-3-enyl]-5-methylfuran-2-ylidene]acetate
• SMILES (Canonical): CCC=CC(CC)CC1(C=C(C(=CC(=O)OC)O1)CC)C
• SMILES (Isomeric): CC/C=C/[C@H](CC)C[C@@]1(C=C(/C(=C/C(=O)OC)/O1)CC)C
• InChI: InChI=1S/C18H28O3/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-18)11-17(19)20-5/h9-11,13-14H,6-8,12H2,1-5H3/b10-9+,16-11-/t14-,18+/m0/s1
• InChI Key: AZOIPHHKXZQWIE-YREDLYEQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₃
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.20384475 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.55
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• CHEMBL404390

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	+	0.8896	88.96%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5472	54.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8224	82.24%
OATP1B3 inhibitior	+	0.9258	92.58%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.7077	70.77%
P-glycoprotein inhibitior	-	0.6434	64.34%
P-glycoprotein substrate	-	0.7552	75.52%
CYP3A4 substrate	+	0.5893	58.93%
CYP2C9 substrate	-	0.8129	81.29%
CYP2D6 substrate	-	0.8958	89.58%
CYP3A4 inhibition	-	0.9042	90.42%
CYP2C9 inhibition	-	0.7166	71.66%
CYP2C19 inhibition	-	0.6201	62.01%
CYP2D6 inhibition	-	0.9533	95.33%
CYP1A2 inhibition	-	0.6652	66.52%
CYP2C8 inhibition	-	0.6229	62.29%
CYP inhibitory promiscuity	+	0.5439	54.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.5251	52.51%
Eye corrosion	-	0.9412	94.12%
Eye irritation	-	0.8163	81.63%
Skin irritation	-	0.5776	57.76%
Skin corrosion	-	0.9660	96.60%
Ames mutagenesis	-	0.6054	60.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7089	70.89%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5155	51.55%
skin sensitisation	+	0.5671	56.71%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.5792	57.92%
Acute Oral Toxicity (c)	III	0.5489	54.89%
Estrogen receptor binding	+	0.7348	73.48%
Androgen receptor binding	+	0.5455	54.55%
Thyroid receptor binding	+	0.7298	72.98%
Glucocorticoid receptor binding	+	0.5645	56.45%
Aromatase binding	-	0.5495	54.95%
PPAR gamma	+	0.6156	61.56%
Honey bee toxicity	-	0.6922	69.22%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9476	94.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.91%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.12%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.09%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.69%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.10%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.60%	96.00%
CHEMBL2581	P07339	Cathepsin D	84.23%	98.95%
CHEMBL4208	P20618	Proteasome component C5	80.98%	90.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.68%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11522149
• LOTUS: LTS0269260
• wikiData: Q104921831