(7-Chloro-6-hydroxy-10-methoxy-3,4,13-trimethyl-11,14-dioxatetracyclo[8.4.0.01,13.03,8]tetradec-8-en-5-yl) acetate

Details

• Internal ID: 351a164a-b820-4388-b90e-d20f04f4b5a3
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (7-chloro-6-hydroxy-10-methoxy-3,4,13-trimethyl-11,14-dioxatetracyclo[8.4.0.01,13.03,8]tetradec-8-en-5-yl) acetate
• SMILES (Canonical): CC1C(C(C(C2=CC3(C4(CC12C)C(O4)(CO3)C)OC)Cl)O)OC(=O)C
• SMILES (Isomeric): CC1C(C(C(C2=CC3(C4(CC12C)C(O4)(CO3)C)OC)Cl)O)OC(=O)C
• InChI: InChI=1S/C18H25ClO6/c1-9-14(24-10(2)20)13(21)12(19)11-6-18(22-5)17(7-15(9,11)3)16(4,25-17)8-23-18/h6,9,12-14,21H,7-8H2,1-5H3
• InChI Key: OATSAFJJXLRNTB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₅ClO₆
• Molecular Weight: 372.80 g/mol
• Exact Mass: 372.1339662 g/mol
• Topological Polar Surface Area (TPSA): 77.50 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.77
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	+	0.6786	67.86%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7129	71.29%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.8560	85.60%
OATP1B3 inhibitior	+	0.9145	91.45%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6173	61.73%
P-glycoprotein inhibitior	-	0.6926	69.26%
P-glycoprotein substrate	-	0.6427	64.27%
CYP3A4 substrate	+	0.6671	66.71%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8742	87.42%
CYP3A4 inhibition	-	0.8663	86.63%
CYP2C9 inhibition	-	0.8717	87.17%
CYP2C19 inhibition	-	0.8475	84.75%
CYP2D6 inhibition	-	0.9144	91.44%
CYP1A2 inhibition	-	0.8031	80.31%
CYP2C8 inhibition	-	0.6354	63.54%
CYP inhibitory promiscuity	-	0.8715	87.15%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Danger	0.4490	44.90%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.9527	95.27%
Skin irritation	-	0.6494	64.94%
Skin corrosion	-	0.9249	92.49%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5114	51.14%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.8105	81.05%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.7453	74.53%
Acute Oral Toxicity (c)	III	0.3302	33.02%
Estrogen receptor binding	+	0.6630	66.30%
Androgen receptor binding	+	0.6762	67.62%
Thyroid receptor binding	+	0.7797	77.97%
Glucocorticoid receptor binding	+	0.5929	59.29%
Aromatase binding	+	0.6075	60.75%
PPAR gamma	+	0.5316	53.16%
Honey bee toxicity	-	0.7327	73.27%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9893	98.93%

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	97.91%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.37%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.47%	96.77%
CHEMBL2581	P07339	Cathepsin D	90.08%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	87.37%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.91%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.77%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.05%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.02%	91.07%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.81%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162865152
• LOTUS: LTS0241895
• wikiData: Q105188806