AB023

Details

• Internal ID: ffe4acf7-8cee-4250-b034-9ac78e51ad4e
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (17E,19E,21E,23E,25E)-4,6,10,12,14,16-hexahydroxy-3,15,27,28-tetramethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
• InChI: InChI=1S/C31H50O8/c1-21-14-11-9-7-5-6-8-10-12-17-28(35)22(2)29(36)20-27(34)18-25(32)15-13-16-26(33)19-30(37)23(3)31(38)39-24(21)4/h5-12,14,17,21-30,32-37H,13,15-16,18-20H2,1-4H3/b6-5+,9-7+,10-8+,14-11+,17-12+
• InChI Key: RXFPIRNYTBRDOG-LHKSPRDVSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₀O₈
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.35056855 g/mol
• Topological Polar Surface Area (TPSA): 148.00 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.13
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 0

Synonyms

• (17E,19E,21E,23E,25E)-4,6,10,12,14,16-hexahydroxy-3,15,27,28-tetramethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
• AB023
• AKOS040747725
• Oxacyclooctacosa-17,19,21,23,25-pentaen-2-one, 4,6,10,12,14,16-hexahydroxy-3,15,27,28-tetramethyl-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8508	85.08%
Caco-2	-	0.8225	82.25%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7333	73.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8467	84.67%
OATP1B3 inhibitior	+	0.9436	94.36%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7726	77.26%
P-glycoprotein inhibitior	-	0.5212	52.12%
P-glycoprotein substrate	-	0.6498	64.98%
CYP3A4 substrate	+	0.5738	57.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8752	87.52%
CYP3A4 inhibition	-	0.7144	71.44%
CYP2C9 inhibition	-	0.9235	92.35%
CYP2C19 inhibition	-	0.8461	84.61%
CYP2D6 inhibition	-	0.9502	95.02%
CYP1A2 inhibition	-	0.8720	87.20%
CYP2C8 inhibition	-	0.9161	91.61%
CYP inhibitory promiscuity	-	0.9732	97.32%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9328	93.28%
Carcinogenicity (trinary)	Non-required	0.7405	74.05%
Eye corrosion	-	0.9499	94.99%
Eye irritation	-	0.9456	94.56%
Skin irritation	-	0.5851	58.51%
Skin corrosion	-	0.9367	93.67%
Ames mutagenesis	-	0.6637	66.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7891	78.91%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.7448	74.48%
skin sensitisation	-	0.8491	84.91%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.7393	73.93%
Acute Oral Toxicity (c)	III	0.5276	52.76%
Estrogen receptor binding	+	0.7770	77.70%
Androgen receptor binding	-	0.5102	51.02%
Thyroid receptor binding	+	0.5292	52.92%
Glucocorticoid receptor binding	+	0.5953	59.53%
Aromatase binding	-	0.5447	54.47%
PPAR gamma	+	0.5401	54.01%
Honey bee toxicity	-	0.8457	84.57%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8221	82.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.87%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.33%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.89%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.66%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.80%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.92%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.99%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.63%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.94%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.62%	89.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.37%	98.46%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6474366
• LOTUS: LTS0266592
• wikiData: Q105246984