Actinofuranone F

Details

• Internal ID: 28689e94-dd31-42da-900b-3ab176a9a553
• 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)-2,10,14-trihydroxy-9,11-dimethylpentadeca-5,7,11-trienyl]furan-3-one
• InChI: InChI=1S/C24H38O7/c1-15(22(28)16(2)12-13-17(3)25)10-8-6-7-9-11-20(27)14-21-18(4)23(29)24(30,31-21)19(5)26/h6-8,10,12,15,17,19-20,22,25-28,30H,9,11,13-14H2,1-5H3/b7-6+,10-8+,16-12+/t15-,17?,19?,20-,22-,24?/m1/s1
• InChI Key: CKRLTRXEKRGVSM-MSQKVSBJSA-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	+	0.8666	86.66%
Caco-2	-	0.6874	68.74%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6705	67.05%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.8705	87.05%
OATP1B3 inhibitior	+	0.9496	94.96%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7369	73.69%
P-glycoprotein inhibitior	-	0.4615	46.15%
P-glycoprotein substrate	-	0.6504	65.04%
CYP3A4 substrate	+	0.6005	60.05%
CYP2C9 substrate	-	0.8107	81.07%
CYP2D6 substrate	-	0.8609	86.09%
CYP3A4 inhibition	-	0.7814	78.14%
CYP2C9 inhibition	-	0.8485	84.85%
CYP2C19 inhibition	-	0.6367	63.67%
CYP2D6 inhibition	-	0.9260	92.60%
CYP1A2 inhibition	-	0.7600	76.00%
CYP2C8 inhibition	-	0.7934	79.34%
CYP inhibitory promiscuity	-	0.9333	93.33%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6043	60.43%
Eye corrosion	-	0.9776	97.76%
Eye irritation	-	0.9719	97.19%
Skin irritation	+	0.5086	50.86%
Skin corrosion	-	0.8871	88.71%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8443	84.43%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5053	50.53%
skin sensitisation	-	0.8214	82.14%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.5887	58.87%
Acute Oral Toxicity (c)	III	0.4198	41.98%
Estrogen receptor binding	+	0.6482	64.82%
Androgen receptor binding	+	0.5484	54.84%
Thyroid receptor binding	+	0.5871	58.71%
Glucocorticoid receptor binding	+	0.7289	72.89%
Aromatase binding	+	0.5306	53.06%
PPAR gamma	-	0.5598	55.98%
Honey bee toxicity	-	0.8522	85.22%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9184	91.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.68%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.31%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	90.28%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.42%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.43%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.23%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.05%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.49%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	83.97%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.87%	89.00%
CHEMBL4040	P28482	MAP kinase ERK2	81.78%	83.82%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.70%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684184
• LOTUS: LTS0094461
• wikiData: Q104962694