Saccharothriolide C

Details

• Internal ID: ce086296-7aca-4676-857b-557cc82c6474
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: (3R,4R,5S,7R,8R,9R,10S)-10-(3,5-dihydroxyphenyl)-4,8-dihydroxy-3,5,7,9-tetramethyloxecane-2,6-dione
• SMILES (Canonical): CC1C(C(C(=O)C(C(C(C(=O)OC1C2=CC(=CC(=C2)O)O)C)O)C)C)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@H](C(=O)[C@H]([C@H]([C@H](C(=O)O[C@@H]1C2=CC(=CC(=C2)O)O)C)O)C)C)O
• InChI: InChI=1S/C19H26O7/c1-8-15(22)9(2)17(24)11(4)19(25)26-18(10(3)16(8)23)12-5-13(20)7-14(21)6-12/h5-11,16-18,20-21,23-24H,1-4H3/t8-,9+,10+,11+,16-,17+,18-/m0/s1
• InChI Key: FILCWWHFFXLICK-QANDFMBQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₇
• Molecular Weight: 366.40 g/mol
• Exact Mass: 366.16785316 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.53
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

• (3R,4R,5S,7R,8R,9R,10S)-10-(3,5-dihydroxyphenyl)-4,8-dihydroxy-3,5,7,9-tetramethyloxecane-2,6-dione
• RefChem:180770
• CHEBI:216202

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9237	92.37%
Caco-2	-	0.5778	57.78%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7752	77.52%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.8684	86.84%
OATP1B3 inhibitior	+	0.8502	85.02%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8072	80.72%
P-glycoprotein inhibitior	-	0.7119	71.19%
P-glycoprotein substrate	-	0.8639	86.39%
CYP3A4 substrate	-	0.5271	52.71%
CYP2C9 substrate	+	0.6079	60.79%
CYP2D6 substrate	-	0.8223	82.23%
CYP3A4 inhibition	-	0.7292	72.92%
CYP2C9 inhibition	-	0.8458	84.58%
CYP2C19 inhibition	-	0.9631	96.31%
CYP2D6 inhibition	-	0.9648	96.48%
CYP1A2 inhibition	-	0.8829	88.29%
CYP2C8 inhibition	-	0.8694	86.94%
CYP inhibitory promiscuity	-	0.8393	83.93%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8365	83.65%
Carcinogenicity (trinary)	Non-required	0.5968	59.68%
Eye corrosion	-	0.9510	95.10%
Eye irritation	-	0.7824	78.24%
Skin irritation	-	0.5754	57.54%
Skin corrosion	-	0.9087	90.87%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6911	69.11%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.6001	60.01%
skin sensitisation	-	0.8892	88.92%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.4819	48.19%
Acute Oral Toxicity (c)	III	0.6260	62.60%
Estrogen receptor binding	+	0.6292	62.92%
Androgen receptor binding	-	0.5259	52.59%
Thyroid receptor binding	+	0.5292	52.92%
Glucocorticoid receptor binding	-	0.4725	47.25%
Aromatase binding	+	0.5603	56.03%
PPAR gamma	-	0.6227	62.27%
Honey bee toxicity	-	0.9086	90.86%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9326	93.26%

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	96.85%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.78%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.36%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.34%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	86.22%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.37%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.14%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	82.36%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.66%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587347
• LOTUS: LTS0032216
• wikiData: Q77563927