Saccharothrixone C

Details

• Internal ID: 45d8de2c-0340-4819-8cfd-e5bb34ce7e71
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: methyl (1R)-1-[(1S,2S,6S)-1,2-dihydroxy-3,6-dimethoxy-5-oxocyclohex-3-en-1-yl]-4-hydroxy-7-methoxy-5-methyl-3-oxo-1H-benzo[f][2]benzofuran-6-carboxylate
• InChI: InChI=1S/C24H24O11/c1-9-15-10(7-13(31-2)16(9)22(28)34-5)6-11-17(18(15)26)23(29)35-20(11)24(30)19(27)14(32-3)8-12(25)21(24)33-4/h6-8,19-21,26-27,30H,1-5H3/t19-,20-,21-,24+/m1/s1
• InChI Key: SZSCFLOURQLDGJ-CTVDGRRTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₄O₁₁
• Molecular Weight: 488.40 g/mol
• Exact Mass: 488.13186158 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.08
• H-Bond Acceptor: 11
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

• CHEMBL3609614

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9812	98.12%
Caco-2	-	0.6553	65.53%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7554	75.54%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.7197	71.97%
OATP1B3 inhibitior	+	0.8610	86.10%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7889	78.89%
P-glycoprotein inhibitior	+	0.7290	72.90%
P-glycoprotein substrate	+	0.5471	54.71%
CYP3A4 substrate	+	0.6978	69.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8700	87.00%
CYP3A4 inhibition	-	0.6399	63.99%
CYP2C9 inhibition	-	0.7136	71.36%
CYP2C19 inhibition	-	0.7610	76.10%
CYP2D6 inhibition	-	0.9455	94.55%
CYP1A2 inhibition	-	0.8805	88.05%
CYP2C8 inhibition	+	0.7982	79.82%
CYP inhibitory promiscuity	+	0.5298	52.98%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9443	94.43%
Carcinogenicity (trinary)	Danger	0.5239	52.39%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.8707	87.07%
Skin irritation	-	0.7655	76.55%
Skin corrosion	-	0.9435	94.35%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6441	64.41%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5084	50.84%
skin sensitisation	-	0.8561	85.61%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.5724	57.24%
Acute Oral Toxicity (c)	III	0.4337	43.37%
Estrogen receptor binding	+	0.8237	82.37%
Androgen receptor binding	+	0.7152	71.52%
Thyroid receptor binding	+	0.5821	58.21%
Glucocorticoid receptor binding	+	0.7893	78.93%
Aromatase binding	+	0.5559	55.59%
PPAR gamma	+	0.6554	65.54%
Honey bee toxicity	-	0.8141	81.41%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9957	99.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.65%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.21%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.07%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.31%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.62%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.43%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.53%	91.07%
CHEMBL2581	P07339	Cathepsin D	89.08%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.01%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.71%	95.56%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	84.70%	80.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.13%	94.42%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.61%	92.62%
CHEMBL2535	P11166	Glucose transporter	82.66%	98.75%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	81.45%	83.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122187721
• LOTUS: LTS0248680
• wikiData: Q77496259