Actinofuranone D

Details

• Internal ID: 57c1723b-c450-47cf-91ec-d4060b6f6675
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: 2-hydroxy-2-(1-hydroxyethyl)-4-methyl-5-[(2R,5E,7E,9R,10R,11E)-2,10,13-trihydroxy-9,11-dimethylpentadeca-5,7,11-trienyl]furan-3-one
• InChI: InChI=1S/C24H38O7/c1-6-19(26)13-16(3)22(28)15(2)11-9-7-8-10-12-20(27)14-21-17(4)23(29)24(30,31-21)18(5)25/h7-9,11,13,15,18-20,22,25-28,30H,6,10,12,14H2,1-5H3/b8-7+,11-9+,16-13+/t15-,18?,19?,20-,22-,24?/m1/s1
• InChI Key: YAZSJUHQNJFESG-KZZVSANMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈O₇
• Molecular Weight: 438.60 g/mol
• Exact Mass: 438.26175355 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8954	89.54%
Caco-2	-	0.6859	68.59%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6863	68.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8381	83.81%
OATP1B3 inhibitior	+	0.9484	94.84%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.6475	64.75%
P-glycoprotein inhibitior	-	0.4632	46.32%
P-glycoprotein substrate	-	0.6345	63.45%
CYP3A4 substrate	+	0.5873	58.73%
CYP2C9 substrate	-	0.8107	81.07%
CYP2D6 substrate	-	0.8609	86.09%
CYP3A4 inhibition	-	0.6082	60.82%
CYP2C9 inhibition	-	0.7909	79.09%
CYP2C19 inhibition	+	0.5093	50.93%
CYP2D6 inhibition	-	0.9208	92.08%
CYP1A2 inhibition	-	0.7505	75.05%
CYP2C8 inhibition	-	0.7476	74.76%
CYP inhibitory promiscuity	-	0.8949	89.49%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5789	57.89%
Eye corrosion	-	0.9821	98.21%
Eye irritation	-	0.9738	97.38%
Skin irritation	+	0.5098	50.98%
Skin corrosion	-	0.8847	88.47%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8040	80.40%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5803	58.03%
skin sensitisation	-	0.8186	81.86%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.5888	58.88%
Acute Oral Toxicity (c)	III	0.4885	48.85%
Estrogen receptor binding	+	0.6562	65.62%
Androgen receptor binding	+	0.5652	56.52%
Thyroid receptor binding	+	0.6076	60.76%
Glucocorticoid receptor binding	+	0.7096	70.96%
Aromatase binding	+	0.5271	52.71%
PPAR gamma	-	0.5563	55.63%
Honey bee toxicity	-	0.8349	83.49%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.8996	89.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.58%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.45%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.98%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	89.43%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.17%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.38%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.99%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.32%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.22%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.33%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.07%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	81.35%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684182
• LOTUS: LTS0098914
• wikiData: Q105345729