(1S,4R,7S,10S,13S,16S)-7-ethyl-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone

Details

• Internal ID: 7887effc-d176-4989-ac18-104e76996560
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (1S,4R,7S,10S,13S,16S)-7-ethyl-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
• SMILES (Canonical): CCC1C(=O)N(C(C(=O)NC(C(=O)N(C2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC(C(=O)NC(C(=O)N1)C)N(C2=O)C)OC)C)C)CC5=CC=C(C=C5)OC)C
• SMILES (Isomeric): CC[C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N[C@@H](C(=O)N1)C)N(C2=O)C)OC)C)C)CC5=CC=C(C=C5)OC)C
• InChI: InChI=1S/C42H52N6O9/c1-9-31-41(53)46(4)32(20-26-10-15-29(55-7)16-11-26)39(51)44-25(3)40(52)48(6)34-21-27-12-17-30(18-13-27)57-36-23-28(14-19-35(36)56-8)22-33(47(5)42(34)54)38(50)43-24(2)37(49)45-31/h10-19,23-25,31-34H,9,20-22H2,1-8H3,(H,43,50)(H,44,51)(H,45,49)/t24-,25+,31+,32+,33+,34+/m1/s1
• InChI Key: GPZBNXRFJRXZNC-DETZFJOKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₅₂N₆O₉
• Molecular Weight: 784.90 g/mol
• Exact Mass: 784.37957726 g/mol
• Topological Polar Surface Area (TPSA): 176.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 2.24
• H-Bond Acceptor: 9
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8982	89.82%
Caco-2	-	0.8190	81.90%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Nucleus	0.5607	56.07%
OATP2B1 inhibitior	+	0.7224	72.24%
OATP1B1 inhibitior	+	0.8419	84.19%
OATP1B3 inhibitior	+	0.9320	93.20%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8383	83.83%
BSEP inhibitior	+	0.9864	98.64%
P-glycoprotein inhibitior	+	0.8372	83.72%
P-glycoprotein substrate	+	0.9144	91.44%
CYP3A4 substrate	+	0.7029	70.29%
CYP2C9 substrate	-	0.8071	80.71%
CYP2D6 substrate	-	0.8076	80.76%
CYP3A4 inhibition	+	0.8242	82.42%
CYP2C9 inhibition	-	0.8711	87.11%
CYP2C19 inhibition	-	0.8296	82.96%
CYP2D6 inhibition	-	0.9026	90.26%
CYP1A2 inhibition	-	0.8007	80.07%
CYP2C8 inhibition	+	0.7040	70.40%
CYP inhibitory promiscuity	-	0.8316	83.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6360	63.60%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9201	92.01%
Skin irritation	-	0.7969	79.69%
Skin corrosion	-	0.9418	94.18%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8019	80.19%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.5552	55.52%
skin sensitisation	-	0.9047	90.47%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7311	73.11%
Acute Oral Toxicity (c)	III	0.6759	67.59%
Estrogen receptor binding	+	0.8227	82.27%
Androgen receptor binding	+	0.7731	77.31%
Thyroid receptor binding	+	0.6326	63.26%
Glucocorticoid receptor binding	+	0.7497	74.97%
Aromatase binding	+	0.6030	60.30%
PPAR gamma	+	0.7688	76.88%
Honey bee toxicity	-	0.7266	72.66%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.8857	88.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.16%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.55%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.94%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.78%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.99%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.29%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.15%	94.00%
CHEMBL1902	P62942	FK506-binding protein 1A	92.89%	97.05%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.08%	85.14%
CHEMBL4208	P20618	Proteasome component C5	91.28%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.45%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.26%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.97%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.85%	99.17%
CHEMBL255	P29275	Adenosine A2b receptor	88.81%	98.59%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	88.79%	82.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.19%	97.09%
CHEMBL2535	P11166	Glucose transporter	85.95%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.45%	96.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.03%	93.40%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	83.22%	90.95%
CHEMBL1949	P62937	Cyclophilin A	83.21%	98.57%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	83.16%	95.53%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.08%	97.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.85%	90.71%
CHEMBL325	Q13547	Histone deacetylase 1	81.94%	95.92%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.91%	93.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.61%	95.50%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.47%	93.99%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.89%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.69%	89.00%

Plants that contains it

• Rubia cordifolia

Cross-Links

• PubChem: 24829366
• LOTUS: LTS0264241
• wikiData: Q105015247