Thiocladospolide C

Details

• Internal ID: 2093a118-f5d8-4397-91d7-6c74e06f7f07
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: methyl 2-[[(3S,12R)-12-methyl-2,5,6-trioxo-oxacyclododec-3-yl]sulfanyl]acetate
• InChI: InChI=1S/C15H22O6S/c1-10-6-4-3-5-7-11(16)12(17)8-13(15(19)21-10)22-9-14(18)20-2/h10,13H,3-9H2,1-2H3/t10-,13+/m1/s1
• InChI Key: IAINGATVBJNKPB-MFKMUULPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₆S
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.11370959 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.69
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9310	93.10%
Caco-2	+	0.5916	59.16%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7552	75.52%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.8806	88.06%
OATP1B3 inhibitior	+	0.9465	94.65%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.6025	60.25%
P-glycoprotein inhibitior	-	0.6420	64.20%
P-glycoprotein substrate	-	0.7796	77.96%
CYP3A4 substrate	+	0.5393	53.93%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.8754	87.54%
CYP3A4 inhibition	-	0.7174	71.74%
CYP2C9 inhibition	-	0.8834	88.34%
CYP2C19 inhibition	-	0.7880	78.80%
CYP2D6 inhibition	-	0.9212	92.12%
CYP1A2 inhibition	-	0.6909	69.09%
CYP2C8 inhibition	-	0.8398	83.98%
CYP inhibitory promiscuity	-	0.9233	92.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.7368	73.68%
Eye corrosion	-	0.9386	93.86%
Eye irritation	-	0.7046	70.46%
Skin irritation	-	0.8209	82.09%
Skin corrosion	-	0.9637	96.37%
Ames mutagenesis	-	0.7454	74.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4433	44.33%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5888	58.88%
skin sensitisation	-	0.8422	84.22%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.6719	67.19%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6422	64.22%
Estrogen receptor binding	+	0.5330	53.30%
Androgen receptor binding	-	0.4905	49.05%
Thyroid receptor binding	-	0.6315	63.15%
Glucocorticoid receptor binding	-	0.5401	54.01%
Aromatase binding	-	0.7415	74.15%
PPAR gamma	-	0.5746	57.46%
Honey bee toxicity	-	0.8961	89.61%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9577	95.77%

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	94.58%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.48%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.10%	85.14%
CHEMBL2581	P07339	Cathepsin D	92.07%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	87.03%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.14%	94.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.92%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	85.70%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.18%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.10%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.67%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.82%	97.25%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.57%	95.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.66%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145721003
• LOTUS: LTS0233410
• wikiData: Q105036122