Albocycline K3

Details

• Internal ID: 555981ee-e352-4d6e-bcf8-5a75c562f8f1
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (6Z,8Z)-5,10-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,8-dien-2-one
• InChI: InChI=1S/C17H28O4/c1-12-7-8-15(18)13(2)6-5-10-17(4,20)11-9-16(19)21-14(12)3/h5-6,10,12,14-15,18,20H,7-9,11H2,1-4H3/b10-5-,13-6-
• InChI Key: AIPQJEGNCNESPP-KXEPYQKASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₄
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.19875937 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.74
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9848	98.48%
Caco-2	+	0.8527	85.27%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6059	60.59%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.8956	89.56%
OATP1B3 inhibitior	+	0.9562	95.62%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.6193	61.93%
P-glycoprotein inhibitior	-	0.8766	87.66%
P-glycoprotein substrate	-	0.7803	78.03%
CYP3A4 substrate	+	0.5885	58.85%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8825	88.25%
CYP3A4 inhibition	-	0.8032	80.32%
CYP2C9 inhibition	-	0.9283	92.83%
CYP2C19 inhibition	-	0.9232	92.32%
CYP2D6 inhibition	-	0.9438	94.38%
CYP1A2 inhibition	-	0.7078	70.78%
CYP2C8 inhibition	-	0.7713	77.13%
CYP inhibitory promiscuity	-	0.9588	95.88%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8928	89.28%
Carcinogenicity (trinary)	Non-required	0.5868	58.68%
Eye corrosion	-	0.9813	98.13%
Eye irritation	-	0.9596	95.96%
Skin irritation	+	0.5882	58.82%
Skin corrosion	-	0.8861	88.61%
Ames mutagenesis	-	0.7240	72.40%
Human Ether-a-go-go-Related Gene inhibition	-	0.6033	60.33%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.7379	73.79%
skin sensitisation	-	0.5446	54.46%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7477	74.77%
Acute Oral Toxicity (c)	III	0.6753	67.53%
Estrogen receptor binding	-	0.5181	51.81%
Androgen receptor binding	-	0.8266	82.66%
Thyroid receptor binding	-	0.4874	48.74%
Glucocorticoid receptor binding	+	0.6327	63.27%
Aromatase binding	-	0.7235	72.35%
PPAR gamma	-	0.7509	75.09%
Honey bee toxicity	-	0.8588	85.88%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8077	80.77%

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	91.74%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.19%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.39%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.30%	100.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.04%	94.80%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.83%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.66%	93.40%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.58%	86.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.41%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.15%	86.33%
CHEMBL2581	P07339	Cathepsin D	82.85%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.13%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583814
• LOTUS: LTS0147332
• wikiData: Q75067787