3-[[(1R,3S,5R,7R,8S,9R,10E,12E,14R,15R,18R,19R,20E,22S,23R,25S,26R,27R,30S,31S,33S,34S,35S)-35-(2-carboxyacetyl)oxy-5,7,9,19,23,25,27,31,33,34-decahydroxy-8,14,18,22,26,30-hexamethyl-15-[(E,2R,4R)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid

Details

• Internal ID: 49e16326-c8e7-478e-bbee-1515573e997f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: 3-[[(1R,3S,5R,7R,8S,9R,10E,12E,14R,15R,18R,19R,20E,22S,23R,25S,26R,27R,30S,31S,33S,34S,35S)-35-(2-carboxyacetyl)oxy-5,7,9,19,23,25,27,31,33,34-decahydroxy-8,14,18,22,26,30-hexamethyl-15-[(E,2R,4R)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid
• SMILES (Canonical): CC1CCC(C(C(CC(C(C=CC(C(C(=O)OC(C(C=CC=CC(C(C(CC(CC(CC2CC(C(C(O2)(CC1O)O)O)OC(=O)CC(=O)O)OC(=O)CC(=O)O)O)O)C)O)C)C(C)CC(C)CCCC=CCCCNC(=NC)N)C)O)C)O)O)C)O
• SMILES (Isomeric): C[C@H]1CC[C@H]([C@H]([C@H](C[C@H]([C@H](/C=C/[C@H]([C@H](C(=O)O[C@@H]([C@@H](/C=C/C=C/[C@H]([C@H]([C@@H](C[C@H](C[C@@H](C[C@@H]2C[C@@H]([C@@H]([C@@](O2)(C[C@@H]1O)O)O)OC(=O)CC(=O)O)OC(=O)CC(=O)O)O)O)C)O)C)[C@H](C)C[C@H](C)CCC/C=C/CCCNC(=NC)N)C)O)C)O)O)C)O
• InChI: InChI=1S/C62H105N3O21/c1-35(18-14-12-10-11-13-17-25-65-61(63)64-9)26-39(5)58-38(4)19-15-16-20-46(67)40(6)50(71)28-43(66)27-44(83-56(78)32-54(74)75)29-45-30-53(84-57(79)33-55(76)77)59(80)62(82,86-45)34-52(73)37(3)22-23-47(68)41(7)51(72)31-49(70)36(2)21-24-48(69)42(8)60(81)85-58/h10-11,15-16,19-21,24,35-53,58-59,66-73,80,82H,12-14,17-18,22-23,25-34H2,1-9H3,(H,74,75)(H,76,77)(H3,63,64,65)/b11-10+,19-15+,20-16+,24-21+/t35-,36+,37+,38-,39-,40-,41-,42-,43+,44+,45-,46-,47-,48-,49-,50-,51+,52+,53+,58+,59+,62+/m1/s1
• InChI Key: XZXMNJUMFYDZBE-GOKUKSSUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₁₀₅N₃O₂₁
• Molecular Weight: 1228.50 g/mol
• Exact Mass: 1227.72405737 g/mol
• Topological Polar Surface Area (TPSA): 415.00 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 3.33
• H-Bond Acceptor: 20
• H-Bond Donor: 14
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8140	81.40%
Caco-2	-	0.8599	85.99%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5243	52.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8088	80.88%
OATP1B3 inhibitior	+	0.9330	93.30%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9874	98.74%
P-glycoprotein inhibitior	+	0.7434	74.34%
P-glycoprotein substrate	+	0.8648	86.48%
CYP3A4 substrate	+	0.7469	74.69%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8818	88.18%
CYP3A4 inhibition	-	0.9076	90.76%
CYP2C9 inhibition	-	0.8503	85.03%
CYP2C19 inhibition	-	0.8345	83.45%
CYP2D6 inhibition	-	0.8854	88.54%
CYP1A2 inhibition	-	0.8413	84.13%
CYP2C8 inhibition	+	0.7826	78.26%
CYP inhibitory promiscuity	-	0.9948	99.48%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6083	60.83%
Eye corrosion	-	0.9823	98.23%
Eye irritation	-	0.8977	89.77%
Skin irritation	-	0.7384	73.84%
Skin corrosion	-	0.9170	91.70%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7904	79.04%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8122	81.22%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.7884	78.84%
Acute Oral Toxicity (c)	III	0.5685	56.85%
Estrogen receptor binding	+	0.7853	78.53%
Androgen receptor binding	+	0.7005	70.05%
Thyroid receptor binding	+	0.6380	63.80%
Glucocorticoid receptor binding	+	0.7981	79.81%
Aromatase binding	+	0.5472	54.72%
PPAR gamma	+	0.8250	82.50%
Honey bee toxicity	-	0.6349	63.49%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.4761	47.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.88%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	99.24%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.54%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.53%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.02%	97.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	95.07%	94.08%
CHEMBL230	P35354	Cyclooxygenase-2	95.04%	89.63%
CHEMBL221	P23219	Cyclooxygenase-1	94.78%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.32%	95.56%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	93.26%	94.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.61%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.04%	96.47%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.26%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.15%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.64%	96.90%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	89.52%	94.33%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	89.43%	97.31%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.99%	93.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.86%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.56%	96.77%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.21%	99.17%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	88.01%	94.97%
CHEMBL2514	O95665	Neurotensin receptor 2	87.07%	100.00%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	86.29%	96.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.95%	95.71%
CHEMBL261	P00915	Carbonic anhydrase I	85.72%	96.76%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.80%	94.62%
CHEMBL340	P08684	Cytochrome P450 3A4	84.21%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.81%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.62%	86.33%
CHEMBL5028	O14672	ADAM10	83.33%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.20%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.10%	89.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.31%	92.32%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.90%	90.71%
CHEMBL5646	Q6L5J4	FML2_HUMAN	81.83%	100.00%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	81.69%	97.53%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	81.50%	96.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162915015
• LOTUS: LTS0138144
• wikiData: Q105345241