Aposphaerin C

Details

• Internal ID: 1d0b0e65-a5f2-4f70-a80f-81c87257a759
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 2-[7-hydroxy-4-oxo-2-[(E)-pent-1-enyl]-2,3-dihydrochromen-5-yl]acetic acid
• SMILES (Canonical): CCCC=CC1CC(=O)C2=C(C=C(C=C2O1)O)CC(=O)O
• SMILES (Isomeric): CCC/C=C/C1CC(=O)C2=C(C=C(C=C2O1)O)CC(=O)O
• InChI: InChI=1S/C16H18O5/c1-2-3-4-5-12-9-13(18)16-10(7-15(19)20)6-11(17)8-14(16)21-12/h4-6,8,12,17H,2-3,7,9H2,1H3,(H,19,20)/b5-4+
• InChI Key: ARPNPDSBSVFTDI-SNAWJCMRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₅
• Molecular Weight: 290.31 g/mol
• Exact Mass: 290.11542367 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.71
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9570	95.70%
Caco-2	+	0.5533	55.33%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6116	61.16%
OATP2B1 inhibitior	-	0.7241	72.41%
OATP1B1 inhibitior	+	0.8461	84.61%
OATP1B3 inhibitior	+	0.9697	96.97%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8880	88.80%
P-glycoprotein inhibitior	-	0.9090	90.90%
P-glycoprotein substrate	-	0.7983	79.83%
CYP3A4 substrate	-	0.5311	53.11%
CYP2C9 substrate	-	0.5862	58.62%
CYP2D6 substrate	-	0.8573	85.73%
CYP3A4 inhibition	+	0.5696	56.96%
CYP2C9 inhibition	-	0.7687	76.87%
CYP2C19 inhibition	-	0.6880	68.80%
CYP2D6 inhibition	-	0.8650	86.50%
CYP1A2 inhibition	-	0.6176	61.76%
CYP2C8 inhibition	-	0.6528	65.28%
CYP inhibitory promiscuity	-	0.8249	82.49%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6087	60.87%
Eye corrosion	-	0.9871	98.71%
Eye irritation	+	0.6072	60.72%
Skin irritation	-	0.7037	70.37%
Skin corrosion	-	0.9108	91.08%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5489	54.89%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.7930	79.30%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.4811	48.11%
Acute Oral Toxicity (c)	I	0.4313	43.13%
Estrogen receptor binding	+	0.7522	75.22%
Androgen receptor binding	+	0.5991	59.91%
Thyroid receptor binding	-	0.5348	53.48%
Glucocorticoid receptor binding	+	0.7633	76.33%
Aromatase binding	+	0.6143	61.43%
PPAR gamma	+	0.8694	86.94%
Honey bee toxicity	-	0.9188	91.88%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9645	96.45%

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	97.12%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.31%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.46%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.49%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.76%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.00%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.61%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.99%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.82%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101402553
• LOTUS: LTS0167186
• wikiData: Q77510573