4'-epi-Chaetomugilin A

Details

• Internal ID: c81f79bb-d826-4801-92da-1364bd20959e
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: (1S,10S,12R,13S,14R,17R)-8-chloro-12-hydroxy-5-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-10,13,14-trimethyl-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-triene-9,16-dione
• InChI: InChI=1S/C23H27ClO7/c1-10(12(3)25)6-7-14-8-15-16(9-29-14)17-18-21(27)30-13(4)11(2)23(18,28)31-22(17,5)20(26)19(15)24/h6-13,17-18,25,28H,1-5H3/b7-6+/t10-,11+,12-,13-,17-,18+,22+,23-/m1/s1
• InChI Key: LNHWUFUMZSBRBY-RKSAXAETSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₇ClO₇
• Molecular Weight: 450.90 g/mol
• Exact Mass: 450.1445309 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.72
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9840	98.40%
Caco-2	-	0.5153	51.53%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7158	71.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8204	82.04%
OATP1B3 inhibitior	+	0.9084	90.84%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6868	68.68%
P-glycoprotein inhibitior	-	0.4764	47.64%
P-glycoprotein substrate	-	0.6279	62.79%
CYP3A4 substrate	+	0.6913	69.13%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8921	89.21%
CYP3A4 inhibition	-	0.8907	89.07%
CYP2C9 inhibition	-	0.7647	76.47%
CYP2C19 inhibition	-	0.8333	83.33%
CYP2D6 inhibition	-	0.9080	90.80%
CYP1A2 inhibition	-	0.8552	85.52%
CYP2C8 inhibition	+	0.4590	45.90%
CYP inhibitory promiscuity	-	0.6951	69.51%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8719	87.19%
Carcinogenicity (trinary)	Danger	0.8096	80.96%
Eye corrosion	-	0.9786	97.86%
Eye irritation	-	0.9544	95.44%
Skin irritation	-	0.5414	54.14%
Skin corrosion	-	0.8921	89.21%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5742	57.42%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.5802	58.02%
skin sensitisation	-	0.7595	75.95%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.6235	62.35%
Acute Oral Toxicity (c)	III	0.4584	45.84%
Estrogen receptor binding	+	0.7680	76.80%
Androgen receptor binding	+	0.7187	71.87%
Thyroid receptor binding	+	0.6457	64.57%
Glucocorticoid receptor binding	+	0.6788	67.88%
Aromatase binding	+	0.6650	66.50%
PPAR gamma	+	0.6732	67.32%
Honey bee toxicity	-	0.6689	66.89%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5027	50.27%
Fish aquatic toxicity	+	0.9732	97.32%

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	94.06%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.65%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.64%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.98%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	89.38%	94.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.92%	97.14%
CHEMBL2581	P07339	Cathepsin D	86.92%	98.95%
CHEMBL1929	P47989	Xanthine dehydrogenase	86.78%	96.12%
CHEMBL3401	O75469	Pregnane X receptor	86.31%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.44%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.08%	89.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.98%	100.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.88%	92.29%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.86%	89.34%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.46%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46193041
• LOTUS: LTS0087002
• wikiData: Q77310934