(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-7-(2-methylpropyl)-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: 99d3f3c7-c110-410a-8b65-8600588a5617
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-7-(2-methylpropyl)-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): CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC(C(=O)N1)N(C2=O)C)OC)C)C)CC5=CC=C(C=C5)OC)C)CC(C)C
• SMILES (Isomeric): C[C@@H]1C(=O)N[C@H](C(=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)N1)N(C2=O)C)OC)C)C)CC5=CC=C(C=C5)OC)C)CC(C)C
• InChI: InChI=1S/C44H56N6O9/c1-25(2)20-33-43(55)48(5)34(21-28-10-15-31(57-8)16-11-28)41(53)46-27(4)42(54)50(7)36-22-29-12-17-32(18-13-29)59-38-24-30(14-19-37(38)58-9)23-35(49(6)44(36)56)40(52)45-26(3)39(51)47-33/h10-19,24-27,33-36H,20-23H2,1-9H3,(H,45,52)(H,46,53)(H,47,51)/t26-,27+,33+,34+,35+,36+/m1/s1
• InChI Key: AOYAGHJWZVPUFX-SQQYMZSVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₅₆N₆O₉
• Molecular Weight: 812.90 g/mol
• Exact Mass: 812.41087739 g/mol
• Topological Polar Surface Area (TPSA): 176.00 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 2.87
• H-Bond Acceptor: 9
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9066	90.66%
Caco-2	-	0.8214	82.14%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Nucleus	0.4887	48.87%
OATP2B1 inhibitior	+	0.7216	72.16%
OATP1B1 inhibitior	+	0.8523	85.23%
OATP1B3 inhibitior	+	0.9272	92.72%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8133	81.33%
BSEP inhibitior	+	0.9680	96.80%
P-glycoprotein inhibitior	+	0.8305	83.05%
P-glycoprotein substrate	+	0.9254	92.54%
CYP3A4 substrate	+	0.7099	70.99%
CYP2C9 substrate	-	0.6063	60.63%
CYP2D6 substrate	-	0.8105	81.05%
CYP3A4 inhibition	+	0.7966	79.66%
CYP2C9 inhibition	-	0.8826	88.26%
CYP2C19 inhibition	-	0.7871	78.71%
CYP2D6 inhibition	-	0.9018	90.18%
CYP1A2 inhibition	-	0.7618	76.18%
CYP2C8 inhibition	+	0.6447	64.47%
CYP inhibitory promiscuity	-	0.8571	85.71%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6427	64.27%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9190	91.90%
Skin irritation	-	0.7930	79.30%
Skin corrosion	-	0.9396	93.96%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7821	78.21%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.5033	50.33%
skin sensitisation	-	0.8990	89.90%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.7207	72.07%
Acute Oral Toxicity (c)	III	0.6882	68.82%
Estrogen receptor binding	+	0.8202	82.02%
Androgen receptor binding	+	0.7854	78.54%
Thyroid receptor binding	+	0.6277	62.77%
Glucocorticoid receptor binding	+	0.7447	74.47%
Aromatase binding	+	0.6211	62.11%
PPAR gamma	+	0.7807	78.07%
Honey bee toxicity	-	0.7114	71.14%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9437	94.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.56%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.20%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.02%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.41%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.17%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.57%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.32%	91.11%
CHEMBL4208	P20618	Proteasome component C5	91.68%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.52%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.42%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.11%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.66%	96.77%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.87%	99.17%
CHEMBL2535	P11166	Glucose transporter	89.85%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.81%	90.71%
CHEMBL1949	P62937	Cyclophilin A	89.22%	98.57%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.77%	95.89%
CHEMBL1902	P62942	FK506-binding protein 1A	88.46%	97.05%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.13%	96.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	88.07%	90.24%
CHEMBL5747	Q92793	CREB-binding protein	87.75%	95.12%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.62%	97.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.79%	93.40%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.83%	93.00%
CHEMBL333	P08253	Matrix metalloproteinase-2	85.73%	96.31%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.83%	82.38%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.81%	97.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.79%	97.14%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.89%	93.99%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.47%	95.50%
CHEMBL3837	P07711	Cathepsin L	81.86%	96.61%
CHEMBL5314	Q06418	Tyrosine-protein kinase receptor TYRO3	81.57%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.54%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.51%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	80.91%	94.75%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	80.21%	95.53%

Plants that contains it

• Rubia cordifolia

Cross-Links

• PubChem: 24829365
• LOTUS: LTS0172721
• wikiData: Q105135743