CID 6444600

Details

• Internal ID: 0899fea1-3d4b-46c2-a476-522858986a57
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (3Z,5R,6Z,8S,9Z,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
• InChI: InChI=1S/C17H26O4/c1-12-6-5-7-13(2)15(18)8-10-17(4,20)11-9-16(19)21-14(12)3/h7-12,14-15,18,20H,5-6H2,1-4H3/b10-8-,11-9-,13-7-/t12-,14+,15-,17+/m0/s1
• InChI Key: RLNOIXQIRICASI-HTNMZXOESA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₄
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.18310931 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.52
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• 11033-23-1
• 7-O-Demethylalbocycline
• (3Z,5R,6Z,8S,9Z,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
• NCGC00169099-01

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9611	96.11%
Caco-2	+	0.7629	76.29%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5932	59.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9222	92.22%
OATP1B3 inhibitior	+	0.9504	95.04%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.5089	50.89%
P-glycoprotein inhibitior	-	0.9151	91.51%
P-glycoprotein substrate	-	0.8041	80.41%
CYP3A4 substrate	+	0.6035	60.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8887	88.87%
CYP3A4 inhibition	-	0.8150	81.50%
CYP2C9 inhibition	-	0.8498	84.98%
CYP2C19 inhibition	-	0.8436	84.36%
CYP2D6 inhibition	-	0.8977	89.77%
CYP1A2 inhibition	+	0.6122	61.22%
CYP2C8 inhibition	-	0.8650	86.50%
CYP inhibitory promiscuity	-	0.8422	84.22%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8628	86.28%
Carcinogenicity (trinary)	Non-required	0.5502	55.02%
Eye corrosion	-	0.9765	97.65%
Eye irritation	-	0.9824	98.24%
Skin irritation	+	0.6282	62.82%
Skin corrosion	-	0.8867	88.67%
Ames mutagenesis	-	0.7070	70.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5378	53.78%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.6991	69.91%
skin sensitisation	-	0.5391	53.91%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.5868	58.68%
Acute Oral Toxicity (c)	III	0.6691	66.91%
Estrogen receptor binding	-	0.5124	51.24%
Androgen receptor binding	-	0.6961	69.61%
Thyroid receptor binding	-	0.7139	71.39%
Glucocorticoid receptor binding	+	0.6064	60.64%
Aromatase binding	-	0.5629	56.29%
PPAR gamma	-	0.7584	75.84%
Honey bee toxicity	-	0.9008	90.08%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9288	92.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.98%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.04%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.97%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.90%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.99%	97.09%
CHEMBL3038469	P24941	CDK2/Cyclin A	87.18%	91.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.82%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.00%	89.00%
CHEMBL1871	P10275	Androgen Receptor	85.70%	96.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.25%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.26%	92.94%
CHEMBL4530	P00488	Coagulation factor XIII	81.63%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.00%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6444600
• LOTUS: LTS0270182
• wikiData: Q76387026