Thiocladospolide E

Details

• Internal ID: 3ca39876-ba63-4936-b0a0-83d210bf0e96
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (3R,5S,6S,12S)-5,6-dihydroxy-3-(2-hydroxyethylsulfanyl)-12-methyl-oxacyclododecan-2-one
• InChI: InChI=1S/C14H26O5S/c1-10-5-3-2-4-6-11(16)12(17)9-13(14(18)19-10)20-8-7-15/h10-13,15-17H,2-9H2,1H3/t10-,11-,12-,13+/m0/s1
• InChI Key: SVWMDBAQMTYMLX-ZDEQEGDKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₆O₅S
• Molecular Weight: 306.42 g/mol
• Exact Mass: 306.15009510 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.09
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7370	73.70%
Caco-2	-	0.7085	70.85%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7351	73.51%
OATP2B1 inhibitior	-	0.8509	85.09%
OATP1B1 inhibitior	+	0.8923	89.23%
OATP1B3 inhibitior	+	0.9334	93.34%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9381	93.81%
P-glycoprotein inhibitior	-	0.9350	93.50%
P-glycoprotein substrate	-	0.7951	79.51%
CYP3A4 substrate	+	0.5218	52.18%
CYP2C9 substrate	-	0.8067	80.67%
CYP2D6 substrate	-	0.8552	85.52%
CYP3A4 inhibition	-	0.7819	78.19%
CYP2C9 inhibition	-	0.8531	85.31%
CYP2C19 inhibition	-	0.6988	69.88%
CYP2D6 inhibition	-	0.9256	92.56%
CYP1A2 inhibition	-	0.7634	76.34%
CYP2C8 inhibition	-	0.9621	96.21%
CYP inhibitory promiscuity	-	0.9681	96.81%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.7000	70.00%
Eye corrosion	-	0.9834	98.34%
Eye irritation	-	0.9647	96.47%
Skin irritation	-	0.7508	75.08%
Skin corrosion	-	0.9471	94.71%
Ames mutagenesis	-	0.7602	76.02%
Human Ether-a-go-go-Related Gene inhibition	-	0.6252	62.52%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.6361	63.61%
skin sensitisation	-	0.8454	84.54%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.6046	60.46%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6032	60.32%
Acute Oral Toxicity (c)	III	0.4823	48.23%
Estrogen receptor binding	+	0.6698	66.98%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5761	57.61%
Glucocorticoid receptor binding	+	0.5640	56.40%
Aromatase binding	-	0.7810	78.10%
PPAR gamma	-	0.6465	64.65%
Honey bee toxicity	-	0.9289	92.89%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.8542	85.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	92.69%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.18%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.32%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.25%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	90.92%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.55%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.86%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.24%	90.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.09%	86.92%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.13%	92.88%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.10%	98.33%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.06%	98.46%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.98%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.76%	90.08%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.69%	93.04%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.65%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683424
• LOTUS: LTS0003282
• wikiData: Q105262499