Cylindrofridin A

Details

• Internal ID: ab7e21aa-8ddb-4135-9238-f7b3e1f855d3
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls
• IUPAC Name: [(1R,2S)-7-chloro-1-(3,5-dihydroxyphenyl)-2-methylundecyl] acetate
• InChI: InChI=1S/C20H31ClO4/c1-4-5-9-17(21)10-7-6-8-14(2)20(25-15(3)22)16-11-18(23)13-19(24)12-16/h11-14,17,20,23-24H,4-10H2,1-3H3/t14-,17?,20+/m0/s1
• InChI Key: MONOMZXDURAAAV-BKCMZVEJSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₁ClO₄
• Molecular Weight: 370.90 g/mol
• Exact Mass: 370.1910872 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 5.70
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

• CHEMBL3786687
• DTXSID501046604

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9877	98.77%
Caco-2	-	0.5578	55.78%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7997	79.97%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.8925	89.25%
OATP1B3 inhibitior	+	0.9107	91.07%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7012	70.12%
P-glycoprotein inhibitior	-	0.5556	55.56%
P-glycoprotein substrate	-	0.5871	58.71%
CYP3A4 substrate	+	0.5361	53.61%
CYP2C9 substrate	-	0.6092	60.92%
CYP2D6 substrate	-	0.8304	83.04%
CYP3A4 inhibition	-	0.5230	52.30%
CYP2C9 inhibition	-	0.6196	61.96%
CYP2C19 inhibition	-	0.5671	56.71%
CYP2D6 inhibition	-	0.8213	82.13%
CYP1A2 inhibition	-	0.6623	66.23%
CYP2C8 inhibition	-	0.6825	68.25%
CYP inhibitory promiscuity	-	0.6898	68.98%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.6703	67.03%
Carcinogenicity (trinary)	Non-required	0.7065	70.65%
Eye corrosion	-	0.9609	96.09%
Eye irritation	-	0.9620	96.20%
Skin irritation	-	0.7495	74.95%
Skin corrosion	-	0.8009	80.09%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8829	88.29%
Micronuclear	-	0.9051	90.51%
Hepatotoxicity	+	0.5573	55.73%
skin sensitisation	-	0.5810	58.10%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.8724	87.24%
Acute Oral Toxicity (c)	III	0.6036	60.36%
Estrogen receptor binding	+	0.8189	81.89%
Androgen receptor binding	-	0.4880	48.80%
Thyroid receptor binding	+	0.6620	66.20%
Glucocorticoid receptor binding	+	0.7379	73.79%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6803	68.03%
Honey bee toxicity	-	0.9386	93.86%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.73%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.41%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.64%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.27%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.20%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	91.39%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.39%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.14%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.07%	90.71%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	84.10%	97.23%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.03%	100.00%
CHEMBL1907	P15144	Aminopeptidase N	81.19%	93.31%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 127031267
• LOTUS: LTS0048364
• wikiData: Q104246463