Actinofuranone G

Details

• Internal ID: 871d7a18-b828-4ebc-b5f1-ba2c4dbcdecb
• 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-dimethyltetradeca-5,7,11-trienyl]furan-3-one
• SMILES (Canonical): CC1=C(OC(C1=O)(C(C)O)O)CC(CCC=CC=CC(C)C(C(=CC(C)O)C)O)O
• SMILES (Isomeric): CC1=C(OC(C1=O)(C(C)O)O)C[C@@H](CC/C=C/C=C/[C@@H](C)[C@H](/C(=C/C(C)O)/C)O)O
• InChI: InChI=1S/C23H36O7/c1-14(21(27)15(2)12-16(3)24)10-8-6-7-9-11-19(26)13-20-17(4)22(28)23(29,30-20)18(5)25/h6-8,10,12,14,16,18-19,21,24-27,29H,9,11,13H2,1-5H3/b7-6+,10-8+,15-12+/t14-,16?,18?,19-,21-,23?/m1/s1
• InChI Key: IYUCCYFQZJWTHD-YLYURFMLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₆O₇
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.24610348 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.90
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8429	84.29%
Caco-2	-	0.7273	72.73%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7168	71.68%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8714	87.14%
OATP1B3 inhibitior	+	0.9528	95.28%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6482	64.82%
P-glycoprotein inhibitior	-	0.5545	55.45%
P-glycoprotein substrate	-	0.6900	69.00%
CYP3A4 substrate	+	0.5909	59.09%
CYP2C9 substrate	-	0.8107	81.07%
CYP2D6 substrate	-	0.8609	86.09%
CYP3A4 inhibition	-	0.8532	85.32%
CYP2C9 inhibition	-	0.8601	86.01%
CYP2C19 inhibition	-	0.6803	68.03%
CYP2D6 inhibition	-	0.9253	92.53%
CYP1A2 inhibition	-	0.8050	80.50%
CYP2C8 inhibition	-	0.8010	80.10%
CYP inhibitory promiscuity	-	0.9309	93.09%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6012	60.12%
Eye corrosion	-	0.9720	97.20%
Eye irritation	-	0.9799	97.99%
Skin irritation	-	0.5322	53.22%
Skin corrosion	-	0.8807	88.07%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7875	78.75%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5678	56.78%
skin sensitisation	-	0.8269	82.69%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5415	54.15%
Acute Oral Toxicity (c)	III	0.4542	45.42%
Estrogen receptor binding	+	0.6147	61.47%
Androgen receptor binding	+	0.5320	53.20%
Thyroid receptor binding	+	0.6079	60.79%
Glucocorticoid receptor binding	+	0.6838	68.38%
Aromatase binding	+	0.5518	55.18%
PPAR gamma	-	0.5760	57.60%
Honey bee toxicity	-	0.8456	84.56%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.8405	84.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.99%	85.14%
CHEMBL2581	P07339	Cathepsin D	96.92%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.14%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.83%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	88.64%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.87%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.00%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.89%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.58%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.90%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684185
• LOTUS: LTS0157818
• wikiData: Q105122976