Albocycline C

Details

• Internal ID: d0285df5-642a-4479-8039-808bb7f73ec9
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (5S,6E,8S,13R,14R)-5,13-dihydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one
• InChI: InChI=1S/C18H30O5/c1-13-7-6-10-18(4,21)14(2)23-16(19)9-12-17(3,20)11-8-15(13)22-5/h7-8,11,14-15,20-21H,6,9-10,12H2,1-5H3/b11-8+,13-7?/t14-,15+,17-,18-/m1/s1
• InChI Key: CLFQBNVEJJSPGU-XGEUONSBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₅
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.20932405 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.51
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9759	97.59%
Caco-2	+	0.7921	79.21%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5729	57.29%
OATP2B1 inhibitior	-	0.8624	86.24%
OATP1B1 inhibitior	+	0.8878	88.78%
OATP1B3 inhibitior	+	0.9475	94.75%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.4572	45.72%
P-glycoprotein inhibitior	-	0.7538	75.38%
P-glycoprotein substrate	-	0.8481	84.81%
CYP3A4 substrate	+	0.6417	64.17%
CYP2C9 substrate	-	0.8223	82.23%
CYP2D6 substrate	-	0.8730	87.30%
CYP3A4 inhibition	-	0.8485	84.85%
CYP2C9 inhibition	-	0.8906	89.06%
CYP2C19 inhibition	-	0.8693	86.93%
CYP2D6 inhibition	-	0.9383	93.83%
CYP1A2 inhibition	-	0.7401	74.01%
CYP2C8 inhibition	-	0.7120	71.20%
CYP inhibitory promiscuity	-	0.9555	95.55%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8571	85.71%
Carcinogenicity (trinary)	Non-required	0.6052	60.52%
Eye corrosion	-	0.9819	98.19%
Eye irritation	-	0.9586	95.86%
Skin irritation	-	0.5435	54.35%
Skin corrosion	-	0.9252	92.52%
Ames mutagenesis	-	0.6724	67.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.6609	66.09%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.6199	61.99%
skin sensitisation	-	0.6972	69.72%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5493	54.93%
Acute Oral Toxicity (c)	III	0.5415	54.15%
Estrogen receptor binding	+	0.6518	65.18%
Androgen receptor binding	-	0.6544	65.44%
Thyroid receptor binding	+	0.5320	53.20%
Glucocorticoid receptor binding	+	0.7328	73.28%
Aromatase binding	-	0.5187	51.87%
PPAR gamma	+	0.5748	57.48%
Honey bee toxicity	-	0.8844	88.44%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.6461	64.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.77%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.37%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.78%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.04%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.62%	91.07%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.19%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.89%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.72%	94.00%
CHEMBL4208	P20618	Proteasome component C5	85.47%	90.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.88%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.17%	100.00%
CHEMBL4072	P07858	Cathepsin B	82.95%	93.67%
CHEMBL2581	P07339	Cathepsin D	82.83%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.51%	93.40%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.91%	95.89%
CHEMBL1871	P10275	Androgen Receptor	80.28%	96.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.09%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682826
• LOTUS: LTS0201621
• wikiData: Q104963345