Sansanmycin B

Details

• Internal ID: baa858f8-a18e-49d4-b0cf-122b202cb365
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: 2-[[1-[[3-[[2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(E)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
• InChI: InChI=1S/C41H51N9O11/c1-21(2)14-30(45-40(59)46-31(39(57)58)17-24-19-43-29-11-6-5-10-27(24)29)35(54)48-34(22(3)49(4)37(56)28(42)16-23-8-7-9-25(51)15-23)36(55)44-20-26-18-32(52)38(61-26)50-13-12-33(53)47-41(50)60/h5-13,15,19-22,28,30-32,34,38,43,51-52H,14,16-18,42H2,1-4H3,(H,44,55)(H,48,54)(H,57,58)(H2,45,46,59)(H,47,53,60)/b26-20+
• InChI Key: TXQDCWDFTWKUJJ-LHLOQNFPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₁N₉O₁₁
• Molecular Weight: 845.90 g/mol
• Exact Mass: 845.37080348 g/mol
• Topological Polar Surface Area (TPSA): 298.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): 0.27
• H-Bond Acceptor: 12
• H-Bond Donor: 10
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8486	84.86%
Caco-2	-	0.8741	87.41%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.3650	36.50%
OATP2B1 inhibitior	-	0.5774	57.74%
OATP1B1 inhibitior	+	0.8404	84.04%
OATP1B3 inhibitior	+	0.9326	93.26%
MATE1 inhibitior	-	0.9246	92.46%
OCT2 inhibitior	-	0.9179	91.79%
BSEP inhibitior	+	0.8597	85.97%
P-glycoprotein inhibitior	+	0.7473	74.73%
P-glycoprotein substrate	+	0.8577	85.77%
CYP3A4 substrate	+	0.7471	74.71%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8474	84.74%
CYP3A4 inhibition	-	0.6300	63.00%
CYP2C9 inhibition	-	0.7855	78.55%
CYP2C19 inhibition	-	0.7789	77.89%
CYP2D6 inhibition	-	0.8818	88.18%
CYP1A2 inhibition	-	0.7863	78.63%
CYP2C8 inhibition	+	0.7588	75.88%
CYP inhibitory promiscuity	-	0.8976	89.76%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.4795	47.95%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.9110	91.10%
Skin irritation	-	0.7834	78.34%
Skin corrosion	-	0.9282	92.82%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3595	35.95%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8624	86.24%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.8958	89.58%
Acute Oral Toxicity (c)	III	0.5998	59.98%
Estrogen receptor binding	+	0.8098	80.98%
Androgen receptor binding	+	0.7585	75.85%
Thyroid receptor binding	+	0.6151	61.51%
Glucocorticoid receptor binding	+	0.6304	63.04%
Aromatase binding	+	0.6291	62.91%
PPAR gamma	+	0.7902	79.02%
Honey bee toxicity	-	0.6457	64.57%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.8932	89.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.91%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.83%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.40%	96.09%
CHEMBL236	P41143	Delta opioid receptor	98.73%	99.35%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.51%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.70%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.49%	91.11%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.82%	90.08%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	96.52%	83.10%
CHEMBL3310	Q96DB2	Histone deacetylase 11	96.22%	88.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.21%	89.00%
CHEMBL255	P29275	Adenosine A2b receptor	92.89%	98.59%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.39%	93.56%
CHEMBL4072	P07858	Cathepsin B	91.97%	93.67%
CHEMBL340	P08684	Cytochrome P450 3A4	91.94%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.87%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	91.74%	90.20%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.20%	97.14%
CHEMBL2535	P11166	Glucose transporter	90.02%	98.75%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	89.91%	92.29%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	89.20%	82.86%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	88.50%	98.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.30%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.07%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	87.64%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	87.53%	90.17%
CHEMBL5028	O14672	ADAM10	87.36%	97.50%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	87.13%	85.11%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.51%	97.64%
CHEMBL1914	P06276	Butyrylcholinesterase	86.33%	95.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.80%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	85.28%	94.73%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.25%	93.40%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.06%	95.83%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.64%	100.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.86%	99.15%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.45%	95.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.37%	91.71%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.87%	97.50%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.77%	93.10%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	81.42%	90.71%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	81.27%	100.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.90%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.32%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587814
• LOTUS: LTS0098773
• wikiData: Q77624627