3-[(1R,7S,10S,13R,16S,19S,22S,28S,31R,34S,37S,40S,46R,49S,52R,55S,58S,61S,64S,67R,70S,73S,76S,82S,85S)-73-(4-aminobutyl)-34,70-dibenzyl-2,5,8,11,14,17,20,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86-heptacosahydroxy-37,49,55,82-tetrakis[(1R)-1-hydroxyethyl]-76-(2-hydroxy-2-iminoethyl)-64-(3-hydroxy-3-iminopropyl)-10,58,61-tris(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-85-methyl-22-(2-methylpropyl)-23-oxo-19,40-di(propan-2-yl)-89,90,93,94,97,98-hexathia-3,6,9,12,15,18,21,24,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87-octacosazapentacyclo[44.41.4.413,52.431,67.024,28]nonanonaconta-2,5,8,11,14,17,20,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86-heptacosaen-7-yl]propanoic acid

Details

• Internal ID: 4aba5b17-a6fb-4ec4-a37d-dfd735614c74
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 3-[(1R,7S,10S,13R,16S,19S,22S,28S,31R,34S,37S,40S,46R,49S,52R,55S,58S,61S,64S,67R,70S,73S,76S,82S,85S)-73-(4-aminobutyl)-34,70-dibenzyl-2,5,8,11,14,17,20,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86-heptacosahydroxy-37,49,55,82-tetrakis[(1R)-1-hydroxyethyl]-76-(2-hydroxy-2-iminoethyl)-64-(3-hydroxy-3-iminopropyl)-10,58,61-tris(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-85-methyl-22-(2-methylpropyl)-23-oxo-19,40-di(propan-2-yl)-89,90,93,94,97,98-hexathia-3,6,9,12,15,18,21,24,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87-octacosazapentacyclo[44.41.4.413,52.431,67.024,28]nonanonaconta-2,5,8,11,14,17,20,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86-heptacosaen-7-yl]propanoic acid
• SMILES (Canonical): CC1C(=NC2CSSCC3C(=NC(C(=NC4CSSCC(C(=NC(C(=NC(C(=NC(C(=O)N5CCCC5C(=NC(CSSCC(C(=NC(C(=NC(C(=NC(C(=NCC(=NC(C(=N1)O)C(C)O)O)O)CC(=N)O)O)CCCCN)O)CC6=CC=CC=C6)O)N=C(C(N=C(C(N=C(C(N=C(C(N=C4O)C(C)O)O)CO)O)CO)O)CCC(=N)O)O)C(=NC(C(=NC(C(=NC(C(=NCC(=N3)O)O)C(C)C)O)C(C)O)O)CC7=CC=CC=C7)O)O)CC(C)C)O)C(C)C)O)CC8=CC=C(C=C8)O)O)N=C(C(N=C(C(N=C(CN=C2O)O)CCC(=O)O)O)CO)O)O)C(C)O)O)O
• SMILES (Isomeric): C[C@H]1C(=N[C@H]2CSSC[C@H]3C(=N[C@H](C(=N[C@H]4CSSC[C@@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=O)N5CCC[C@H]5C(=N[C@@H](CSSC[C@@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=NCC(=N[C@H](C(=N1)O)[C@@H](C)O)O)O)CC(=N)O)O)CCCCN)O)CC6=CC=CC=C6)O)N=C([C@@H](N=C([C@@H](N=C([C@@H](N=C([C@@H](N=C4O)[C@@H](C)O)O)CO)O)CO)O)CCC(=N)O)O)C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=NCC(=N3)O)O)C(C)C)O)[C@@H](C)O)O)CC7=CC=CC=C7)O)O)CC(C)C)O)C(C)C)O)CC8=CC=C(C=C8)O)O)N=C([C@@H](N=C([C@@H](N=C(CN=C2O)O)CCC(=O)O)O)CO)O)O)[C@@H](C)O)O)O
• InChI: InChI=1S/C120H177N31O40S6/c1-54(2)37-73-120(191)151-36-20-26-83(151)113(184)143-81-52-196-194-50-79-108(179)132-69(38-62-21-14-12-15-22-62)102(173)130-66(25-18-19-35-121)99(170)135-72(41-85(123)161)97(168)124-44-88(164)145-92(58(8)155)116(187)127-57(7)96(167)140-77-48-192-193-49-78(129-87(163)43-126-114(185)90(55(3)4)147-119(190)95(61(11)158)148-104(175)70(133-110(81)181)39-63-23-16-13-17-24-63)111(182)149-94(60(10)157)118(189)144-82(112(183)150-93(59(9)156)117(188)139-76(47-154)106(177)138-74(45-152)105(176)131-68(101(172)141-79)31-33-84(122)160)53-197-195-51-80(142-107(178)75(46-153)137-100(171)67(32-34-89(165)166)128-86(162)42-125-98(77)169)109(180)134-71(40-64-27-29-65(159)30-28-64)103(174)146-91(56(5)6)115(186)136-73/h12-17,21-24,27-30,54-61,66-83,90-95,152-159H,18-20,25-26,31-53,121H2,1-11H3,(H2,122,160)(H2,123,161)(H,124,168)(H,125,169)(H,126,185)(H,127,187)(H,128,162)(H,129,163)(H,130,173)(H,131,176)(H,132,179)(H,133,181)(H,134,180)(H,135,170)(H,136,186)(H,137,171)(H,138,177)(H,139,188)(H,140,167)(H,141,172)(H,142,178)(H,143,184)(H,144,189)(H,145,164)(H,146,174)(H,147,190)(H,148,175)(H,149,182)(H,150,183)(H,165,166)/t57-,58+,59+,60+,61+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,90-,91-,92-,93-,94-,95-/m0/s1
• InChI Key: HLXPUKTVQPHDNH-JIQJZISXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂₀H₁₇₇N₃₁O₄₀S₆
• Molecular Weight: 2886.30 g/mol
• Exact Mass: 2885.1126914 g/mol
• Topological Polar Surface Area (TPSA): 1370.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 9.39
• H-Bond Acceptor: 46
• H-Bond Donor: 41
• Rotatable Bonds: 29

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8193	81.93%
Caco-2	-	0.8555	85.55%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5333	53.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8269	82.69%
OATP1B3 inhibitior	+	0.9333	93.33%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9747	97.47%
P-glycoprotein inhibitior	+	0.7417	74.17%
P-glycoprotein substrate	+	0.8508	85.08%
CYP3A4 substrate	+	0.7412	74.12%
CYP2C9 substrate	-	0.8059	80.59%
CYP2D6 substrate	-	0.7901	79.01%
CYP3A4 inhibition	-	0.8283	82.83%
CYP2C9 inhibition	-	0.8174	81.74%
CYP2C19 inhibition	-	0.7479	74.79%
CYP2D6 inhibition	-	0.8606	86.06%
CYP1A2 inhibition	-	0.8564	85.64%
CYP2C8 inhibition	+	0.8139	81.39%
CYP inhibitory promiscuity	-	0.9063	90.63%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.5896	58.96%
Eye corrosion	-	0.9832	98.32%
Eye irritation	-	0.8952	89.52%
Skin irritation	-	0.7683	76.83%
Skin corrosion	-	0.9204	92.04%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7206	72.06%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8418	84.18%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.8818	88.18%
Acute Oral Toxicity (c)	III	0.5014	50.14%
Estrogen receptor binding	-	0.6292	62.92%
Androgen receptor binding	+	0.7771	77.71%
Thyroid receptor binding	+	0.8272	82.72%
Glucocorticoid receptor binding	+	0.8598	85.98%
Aromatase binding	+	0.8170	81.70%
PPAR gamma	+	0.7825	78.25%
Honey bee toxicity	-	0.6882	68.82%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9507	95.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.92%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.60%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.79%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.98%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	95.69%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.19%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.54%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.64%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.24%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.43%	95.89%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	90.70%	82.38%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.70%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.15%	93.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	89.04%	91.71%
CHEMBL1902	P62942	FK506-binding protein 1A	87.25%	97.05%
CHEMBL5805	Q9NR97	Toll-like receptor 8	87.06%	96.25%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.42%	97.64%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.90%	95.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	85.23%	98.46%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.22%	90.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.10%	97.09%
CHEMBL4071	P08311	Cathepsin G	84.88%	94.64%
CHEMBL2514	O95665	Neurotensin receptor 2	84.41%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.65%	93.56%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.65%	97.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.40%	96.90%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.47%	90.93%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.38%	90.24%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.18%	99.15%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.20%	85.00%

Plants that contains it

• Leonia cymosa
• Palicourea lasiantha

Cross-Links

• PubChem: 162818800
• LOTUS: LTS0001168
• wikiData: Q105030380