Eiseniachloride B

Details

• Internal ID: 8cec0527-6777-4901-978f-621c3aa61acc
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (1R,2S,12Z,14S,15R,16R)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadec-12-en-4-one
• SMILES (Canonical): CCC1C2CC(C(C2C=CCCCCCCCC(=O)O1)O)Cl
• SMILES (Isomeric): CC[C@H]1[C@@H]2C[C@H]([C@@H]([C@H]2/C=C\CCCCCCCC(=O)O1)O)Cl
• InChI: InChI=1S/C18H29ClO3/c1-2-16-14-12-15(19)18(21)13(14)10-8-6-4-3-5-7-9-11-17(20)22-16/h8,10,13-16,18,21H,2-7,9,11-12H2,1H3/b10-8-/t13-,14+,15+,16-,18+/m0/s1
• InChI Key: HXFOJGYVWJVNOO-RAETWKFMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₉ClO₃
• Molecular Weight: 328.90 g/mol
• Exact Mass: 328.1805225 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.21
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEMBL512421

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.5672	56.72%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5483	54.83%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.8569	85.69%
OATP1B3 inhibitior	+	0.9369	93.69%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.5723	57.23%
P-glycoprotein inhibitior	-	0.8188	81.88%
P-glycoprotein substrate	-	0.8507	85.07%
CYP3A4 substrate	+	0.5597	55.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8497	84.97%
CYP3A4 inhibition	-	0.8095	80.95%
CYP2C9 inhibition	-	0.8098	80.98%
CYP2C19 inhibition	-	0.7481	74.81%
CYP2D6 inhibition	-	0.9221	92.21%
CYP1A2 inhibition	-	0.7526	75.26%
CYP2C8 inhibition	-	0.8166	81.66%
CYP inhibitory promiscuity	-	0.8727	87.27%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8495	84.95%
Carcinogenicity (trinary)	Non-required	0.4727	47.27%
Eye corrosion	-	0.9570	95.70%
Eye irritation	-	0.9638	96.38%
Skin irritation	-	0.6945	69.45%
Skin corrosion	-	0.8852	88.52%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4040	40.40%
Micronuclear	-	0.8526	85.26%
Hepatotoxicity	+	0.5678	56.78%
skin sensitisation	-	0.6391	63.91%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.8554	85.54%
Acute Oral Toxicity (c)	III	0.5520	55.20%
Estrogen receptor binding	+	0.6098	60.98%
Androgen receptor binding	-	0.7395	73.95%
Thyroid receptor binding	+	0.5963	59.63%
Glucocorticoid receptor binding	-	0.5674	56.74%
Aromatase binding	-	0.8034	80.34%
PPAR gamma	-	0.5191	51.91%
Honey bee toxicity	-	0.8118	81.18%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9569	95.69%

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	95.89%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.12%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.89%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.71%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.76%	90.08%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.92%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.73%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.49%	91.11%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.21%	92.62%
CHEMBL3401	O75469	Pregnane X receptor	84.15%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.98%	94.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.24%	98.46%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.20%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.05%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11163290
• LOTUS: LTS0000903
• wikiData: Q105034963