5-(1,2-dihydroxy-7-phenylhepta-4,6-dienyl)-4,9,23-trihydroxy-16-(1H-indol-3-ylmethyl)-26-methoxy-20-methyl-2,6,11,14,17,20,24-heptazabicyclo[21.3.0]hexacosane-3,7,12,15,18,21,25-heptone

Details

• Internal ID: b44afb36-6677-4f96-b099-0d099edee0be
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 5-(1,2-dihydroxy-7-phenylhepta-4,6-dienyl)-4,9,23-trihydroxy-16-(1H-indol-3-ylmethyl)-26-methoxy-20-methyl-2,6,11,14,17,20,24-heptazabicyclo[21.3.0]hexacosane-3,7,12,15,18,21,25-heptone
• InChI: InChI=1S/C43H54N8O13/c1-51-23-33(56)47-29(17-25-20-44-28-15-10-9-14-27(25)28)40(60)46-22-32(55)45-21-26(52)18-31(54)48-35(36(58)30(53)16-8-4-7-13-24-11-5-3-6-12-24)37(59)41(61)49-39-38(64-2)42(62)50-43(39,63)19-34(51)57/h3-15,20,26,29-30,35-39,44,52-53,58-59,63H,16-19,21-23H2,1-2H3,(H,45,55)(H,46,60)(H,47,56)(H,48,54)(H,49,61)(H,50,62)
• InChI Key: NPRMKCREBUKCFL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₅₄N₈O₁₃
• Molecular Weight: 890.90 g/mol
• Exact Mass: 890.38103381 g/mol
• Topological Polar Surface Area (TPSA): 321.00 Ų
• XlogP: -2.10
• Atomic LogP (AlogP): -3.41
• H-Bond Acceptor: 13
• H-Bond Donor: 12
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8961	89.61%
Caco-2	-	0.8735	87.35%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Lysosomes	0.3538	35.38%
OATP2B1 inhibitior	-	0.7206	72.06%
OATP1B1 inhibitior	+	0.8217	82.17%
OATP1B3 inhibitior	+	0.9235	92.35%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8787	87.87%
P-glycoprotein inhibitior	+	0.7422	74.22%
P-glycoprotein substrate	+	0.8442	84.42%
CYP3A4 substrate	+	0.7488	74.88%
CYP2C9 substrate	-	0.7920	79.20%
CYP2D6 substrate	-	0.8273	82.73%
CYP3A4 inhibition	-	0.8315	83.15%
CYP2C9 inhibition	-	0.8115	81.15%
CYP2C19 inhibition	-	0.8214	82.14%
CYP2D6 inhibition	-	0.9074	90.74%
CYP1A2 inhibition	-	0.8814	88.14%
CYP2C8 inhibition	+	0.7771	77.71%
CYP inhibitory promiscuity	-	0.8872	88.72%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5934	59.34%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9072	90.72%
Skin irritation	-	0.7579	75.79%
Skin corrosion	-	0.9325	93.25%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6447	64.47%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.8744	87.44%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	+	0.5483	54.83%
Acute Oral Toxicity (c)	III	0.6054	60.54%
Estrogen receptor binding	+	0.7973	79.73%
Androgen receptor binding	+	0.7534	75.34%
Thyroid receptor binding	+	0.6125	61.25%
Glucocorticoid receptor binding	+	0.6555	65.55%
Aromatase binding	+	0.5459	54.59%
PPAR gamma	+	0.7795	77.95%
Honey bee toxicity	-	0.6384	63.84%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.8421	84.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.86%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.38%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.98%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.73%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.92%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.67%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	95.95%	91.49%
CHEMBL1902	P62942	FK506-binding protein 1A	95.62%	97.05%
CHEMBL3192	Q9BY41	Histone deacetylase 8	95.20%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.62%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.25%	89.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	91.91%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.61%	94.45%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.18%	94.62%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	90.81%	96.39%
CHEMBL3310	Q96DB2	Histone deacetylase 11	90.26%	88.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.35%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.94%	97.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.86%	97.64%
CHEMBL217	P14416	Dopamine D2 receptor	88.54%	95.62%
CHEMBL321	P14780	Matrix metalloproteinase 9	88.15%	92.12%
CHEMBL1937	Q92769	Histone deacetylase 2	88.14%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.11%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.78%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.90%	95.83%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	85.50%	95.00%
CHEMBL2535	P11166	Glucose transporter	85.42%	98.75%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.29%	89.62%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.26%	90.08%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.93%	91.71%
CHEMBL228	P31645	Serotonin transporter	84.58%	95.51%
CHEMBL255	P29275	Adenosine A2b receptor	82.26%	98.59%
CHEMBL4302	P08183	P-glycoprotein 1	82.10%	92.98%
CHEMBL5805	Q9NR97	Toll-like receptor 8	81.79%	96.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163062727
• LOTUS: LTS0260438
• wikiData: Q104179888