Eiseniachloride C

Details

• Internal ID: 25c19939-abd7-4d0b-a5c3-8b0d168c6eb3
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (1R,2S,8Z,11Z,14Z,16S,17R,18R)-18-chloro-2-ethyl-17-hydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-4-one
• InChI: InChI=1S/C20H29ClO3/c1-2-18-16-14-17(21)20(23)15(16)12-10-8-6-4-3-5-7-9-11-13-19(22)24-18/h4-7,10,12,15-18,20,23H,2-3,8-9,11,13-14H2,1H3/b6-4-,7-5-,12-10-/t15-,16+,17+,18-,20+/m0/s1
• InChI Key: XSVVTBMSEOBKQC-UFMICMNASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₉ClO₃
• Molecular Weight: 352.90 g/mol
• Exact Mass: 352.1805225 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.55
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEMBL466570

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9908	99.08%
Caco-2	+	0.5420	54.20%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6381	63.81%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.8714	87.14%
OATP1B3 inhibitior	+	0.9312	93.12%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.7445	74.45%
P-glycoprotein inhibitior	-	0.6140	61.40%
P-glycoprotein substrate	-	0.8505	85.05%
CYP3A4 substrate	+	0.5674	56.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8497	84.97%
CYP3A4 inhibition	-	0.8384	83.84%
CYP2C9 inhibition	-	0.8022	80.22%
CYP2C19 inhibition	-	0.7270	72.70%
CYP2D6 inhibition	-	0.9180	91.80%
CYP1A2 inhibition	-	0.8310	83.10%
CYP2C8 inhibition	-	0.8449	84.49%
CYP inhibitory promiscuity	-	0.9031	90.31%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8495	84.95%
Carcinogenicity (trinary)	Non-required	0.4850	48.50%
Eye corrosion	-	0.9503	95.03%
Eye irritation	-	0.9823	98.23%
Skin irritation	-	0.6580	65.80%
Skin corrosion	-	0.8712	87.12%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6766	67.66%
Micronuclear	-	0.8726	87.26%
Hepatotoxicity	+	0.5408	54.08%
skin sensitisation	-	0.6556	65.56%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7112	71.12%
Acute Oral Toxicity (c)	III	0.6199	61.99%
Estrogen receptor binding	+	0.6739	67.39%
Androgen receptor binding	-	0.7874	78.74%
Thyroid receptor binding	+	0.5472	54.72%
Glucocorticoid receptor binding	-	0.6527	65.27%
Aromatase binding	-	0.6662	66.62%
PPAR gamma	-	0.5466	54.66%
Honey bee toxicity	-	0.8164	81.64%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9520	95.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.45%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.70%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.59%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.75%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	88.56%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.32%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.39%	90.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.10%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.41%	89.34%
CHEMBL226	P30542	Adenosine A1 receptor	83.29%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.72%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.55%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.70%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.57%	92.62%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.01%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11428139
• LOTUS: LTS0134654
• wikiData: Q105341299