(1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,44R,47S,50S,53S,56R,65S,70S)-44-amino-47-(4-aminobutyl)-4,16,22-tribenzyl-31-[(S)-carboxy(hydroxy)methyl]-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-heptadecahydroxy-37-(2-hydroxy-2-iminoethyl)-50-(3-hydroxy-3-iminopropyl)-70-methyl-8-oxo-25-propan-2-yl-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecazapentacyclo[38.18.9.319,56.328,53.09,13]triheptaconta-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,66-heptadecaene-65-carboxylic acid

Details

• Internal ID: cfb45148-401a-4415-8cc7-5e8616d2706f
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,44R,47S,50S,53S,56R,65S,70S)-44-amino-47-(4-aminobutyl)-4,16,22-tribenzyl-31-[(S)-carboxy(hydroxy)methyl]-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-heptadecahydroxy-37-(2-hydroxy-2-iminoethyl)-50-(3-hydroxy-3-iminopropyl)-70-methyl-8-oxo-25-propan-2-yl-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecazapentacyclo[38.18.9.319,56.328,53.09,13]triheptaconta-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,66-heptadecaene-65-carboxylic acid
• SMILES (Canonical): CC1C2C(=NC(C(=NC(C(=NC3CSCC4C(=NC(CS1)C(=NC(CNCCCCC(N=C(C(CSCC(C(=NC(C(=NC(C(=N4)O)CCC(=N)O)O)CCCCN)O)N)N=C(C(N=C(CN=C(C(N=C3O)C(C(=O)O)O)O)O)CC(=N)O)O)O)C(=O)O)C(=NC(C(=NCC(=O)N5CCCC5C(=NC(C(=N2)O)CC6=CC=CC=C6)O)O)CC7=CC=CC=C7)O)O)O)O)C(C)C)O)CC8=CC=CC=C8)O
• SMILES (Isomeric): C[C@H]1[C@@H]2C(=N[C@H](C(=N[C@H](C(=N[C@H]3CSC[C@@H]4C(=N[C@@H](CS1)C(=N[C@@H](CNCCCC[C@H](N=C([C@@H](CSC[C@@H](C(=N[C@H](C(=N[C@H](C(=N4)O)CCC(=N)O)O)CCCCN)O)N)N=C([C@@H](N=C(CN=C([C@@H](N=C3O)[C@@H](C(=O)O)O)O)O)CC(=N)O)O)O)C(=O)O)C(=N[C@H](C(=NCC(=O)N5CCC[C@H]5C(=N[C@H](C(=N2)O)CC6=CC=CC=C6)O)O)CC7=CC=CC=C7)O)O)O)O)C(C)C)O)CC8=CC=CC=C8)O
• InChI: InChI=1S/C88H123N23O25S3/c1-44(2)67-85(131)107-60-42-138-41-59-80(126)106-61-43-139-45(3)68(86(132)102-55(76(122)108-67)34-48-22-11-6-12-23-48)109-77(123)54(33-47-20-9-5-10-21-47)101-83(129)62-26-17-31-111(62)66(115)38-95-72(118)53(32-46-18-7-4-8-19-46)100-78(124)57(103-81(61)127)36-93-30-16-14-25-52(87(133)134)99-79(125)58(105-75(121)56(35-64(92)113)96-65(114)37-94-84(130)69(110-82(60)128)70(116)88(135)136)40-137-39-49(90)71(117)97-50(24-13-15-29-89)73(119)98-51(74(120)104-59)27-28-63(91)112/h4-12,18-23,44-45,49-62,67-70,93,116H,13-17,24-43,89-90H2,1-3H3,(H2,91,112)(H2,92,113)(H,94,130)(H,95,118)(H,96,114)(H,97,117)(H,98,119)(H,99,125)(H,100,124)(H,101,129)(H,102,132)(H,103,127)(H,104,120)(H,105,121)(H,106,126)(H,107,131)(H,108,122)(H,109,123)(H,110,128)(H,133,134)(H,135,136)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58+,59+,60-,61-,62-,67-,68+,69-,70-/m0/s1
• InChI Key: BPIFGBWRBGTMHX-CREJVHTASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₈H₁₂₃N₂₃O₂₅S₃
• Molecular Weight: 1999.30 g/mol
• Exact Mass: 1997.8222600 g/mol
• Topological Polar Surface Area (TPSA): 897.00 Ų
• XlogP: -2.20
• Atomic LogP (AlogP): 6.78
• H-Bond Acceptor: 29
• H-Bond Donor: 27
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6863	68.63%
Caco-2	-	0.8567	85.67%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.3851	38.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8166	81.66%
OATP1B3 inhibitior	+	0.9310	93.10%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9648	96.48%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.8501	85.01%
CYP3A4 substrate	+	0.7488	74.88%
CYP2C9 substrate	-	0.8092	80.92%
CYP2D6 substrate	-	0.7810	78.10%
CYP3A4 inhibition	-	0.9330	93.30%
CYP2C9 inhibition	-	0.8746	87.46%
CYP2C19 inhibition	-	0.8260	82.60%
CYP2D6 inhibition	-	0.8768	87.68%
CYP1A2 inhibition	-	0.8982	89.82%
CYP2C8 inhibition	+	0.8346	83.46%
CYP inhibitory promiscuity	-	0.9731	97.31%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6196	61.96%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.8953	89.53%
Skin irritation	-	0.7580	75.80%
Skin corrosion	-	0.9214	92.14%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6991	69.91%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8392	83.92%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.8685	86.85%
Acute Oral Toxicity (c)	III	0.5720	57.20%
Estrogen receptor binding	-	0.5945	59.45%
Androgen receptor binding	+	0.7666	76.66%
Thyroid receptor binding	+	0.8052	80.52%
Glucocorticoid receptor binding	+	0.8437	84.37%
Aromatase binding	+	0.8030	80.30%
PPAR gamma	+	0.7981	79.81%
Honey bee toxicity	-	0.6609	66.09%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9062	90.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.82%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.53%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.92%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.43%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.36%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.42%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.83%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.82%	86.33%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.12%	97.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.05%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.01%	94.45%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	91.28%	91.71%
CHEMBL221	P23219	Cyclooxygenase-1	90.25%	90.17%
CHEMBL3492	P49721	Proteasome Macropain subunit	89.34%	90.24%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.04%	99.23%
CHEMBL5805	Q9NR97	Toll-like receptor 8	88.99%	96.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.66%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.57%	99.17%
CHEMBL284	P27487	Dipeptidyl peptidase IV	88.56%	95.69%
CHEMBL3384	Q16512	Protein kinase N1	88.25%	80.71%
CHEMBL1902	P62942	FK506-binding protein 1A	87.70%	97.05%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.74%	95.00%
CHEMBL2535	P11166	Glucose transporter	86.66%	98.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.63%	90.08%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.57%	95.50%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	86.31%	82.38%
CHEMBL2093869	P05106	Integrin alpha-IIb/beta-3	85.01%	95.42%
CHEMBL228	P31645	Serotonin transporter	84.33%	95.51%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.08%	98.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.73%	96.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.63%	93.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.97%	99.15%
CHEMBL2514	O95665	Neurotensin receptor 2	80.87%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.19%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163192203
• LOTUS: LTS0071703
• wikiData: Q104942330