Samroiyotmycin B

Details

• Internal ID: df407d70-2214-4be3-8172-68f28d2911c9
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (3E,5E,9R,10R,13E,15E,19R,20R)-3,9,19-trimethyl-10,20-bis(1,3-oxazol-5-ylmethyl)-1,11-dioxacycloicosa-3,5,13,15-tetraene-2,12-dione
• InChI: InChI=1S/C29H36N2O6/c1-21-12-8-6-9-13-23(3)29(33)37-27(16-25-18-31-20-35-25)22(2)11-7-4-5-10-14-28(32)36-26(21)15-24-17-30-19-34-24/h4-6,9-10,13-14,17-22,26-27H,7-8,11-12,15-16H2,1-3H3/b5-4+,9-6+,14-10+,23-13+/t21-,22-,26-,27-/m1/s1
• InChI Key: NVBUUIVRXJQCMD-JFIVKPLHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₆N₂O₆
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.25733687 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 5.73
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9794	97.94%
Caco-2	-	0.6673	66.73%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6370	63.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8866	88.66%
OATP1B3 inhibitior	+	0.9186	91.86%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6572	65.72%
BSEP inhibitior	+	0.9632	96.32%
P-glycoprotein inhibitior	+	0.8676	86.76%
P-glycoprotein substrate	-	0.6920	69.20%
CYP3A4 substrate	+	0.6181	61.81%
CYP2C9 substrate	-	0.6048	60.48%
CYP2D6 substrate	-	0.9012	90.12%
CYP3A4 inhibition	-	0.5155	51.55%
CYP2C9 inhibition	-	0.7576	75.76%
CYP2C19 inhibition	-	0.6876	68.76%
CYP2D6 inhibition	-	0.8976	89.76%
CYP1A2 inhibition	-	0.5921	59.21%
CYP2C8 inhibition	+	0.4770	47.70%
CYP inhibitory promiscuity	-	0.7190	71.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8328	83.28%
Carcinogenicity (trinary)	Non-required	0.6231	62.31%
Eye corrosion	-	0.9800	98.00%
Eye irritation	-	0.9361	93.61%
Skin irritation	-	0.7283	72.83%
Skin corrosion	-	0.9315	93.15%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9196	91.96%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.5354	53.54%
skin sensitisation	-	0.8391	83.91%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6518	65.18%
Acute Oral Toxicity (c)	III	0.5822	58.22%
Estrogen receptor binding	+	0.6354	63.54%
Androgen receptor binding	+	0.5560	55.60%
Thyroid receptor binding	-	0.5322	53.22%
Glucocorticoid receptor binding	+	0.6119	61.19%
Aromatase binding	+	0.5720	57.20%
PPAR gamma	+	0.6466	64.66%
Honey bee toxicity	-	0.8266	82.66%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9751	97.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4481	P35228	Nitric oxide synthase, inducible	91.82%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.12%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.21%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.26%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.20%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.07%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.94%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	84.52%	94.73%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.93%	90.08%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.86%	93.65%
CHEMBL2581	P07339	Cathepsin D	81.83%	98.95%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	81.42%	88.42%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.14%	95.89%
CHEMBL325	Q13547	Histone deacetylase 1	80.55%	95.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72375150
• LOTUS: LTS0089715
• wikiData: Q105186148