Lichenysin G14

Details

• Internal ID: 2ec91b6d-46d8-49c5-9568-5b657a8d5682
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 2-[(3S,6R,9S,12S,15R,18S,21S)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-25-(9-methyldecyl)-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid
• SMILES (Canonical): CCC(C)C1C(=O)OC(CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)N)CCCCCCCCC(C)C
• SMILES (Isomeric): CC[C@H](C)[C@H]1C(=O)OC(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)N)CCCCCCCCC(C)C
• InChI: InChI=1S/C52H92N8O12/c1-13-34(12)45-52(71)72-35(21-19-17-15-14-16-18-20-29(2)3)27-42(62)54-36(22-23-41(53)61)46(65)55-37(24-30(4)5)47(66)56-38(25-31(6)7)49(68)59-44(33(10)11)51(70)58-40(28-43(63)64)48(67)57-39(26-32(8)9)50(69)60-45/h29-40,44-45H,13-28H2,1-12H3,(H2,53,61)(H,54,62)(H,55,65)(H,56,66)(H,57,67)(H,58,70)(H,59,68)(H,60,69)(H,63,64)/t34-,35?,36-,37-,38+,39+,40-,44-,45-/m0/s1
• InChI Key: IYQZIEHADMFKMZ-XKNGEPHUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₉₂N₈O₁₂
• Molecular Weight: 1021.30 g/mol
• Exact Mass: 1020.68347040 g/mol
• Topological Polar Surface Area (TPSA): 310.00 Ų
• XlogP: 7.60
• Atomic LogP (AlogP): 4.05
• H-Bond Acceptor: 11
• H-Bond Donor: 9
• Rotatable Bonds: 23

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5881	58.81%
Caco-2	-	0.8584	85.84%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5611	56.11%
OATP2B1 inhibitior	-	0.7182	71.82%
OATP1B1 inhibitior	+	0.8696	86.96%
OATP1B3 inhibitior	+	0.8764	87.64%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8140	81.40%
BSEP inhibitior	+	0.9394	93.94%
P-glycoprotein inhibitior	+	0.7439	74.39%
P-glycoprotein substrate	+	0.8509	85.09%
CYP3A4 substrate	+	0.6453	64.53%
CYP2C9 substrate	+	0.6141	61.41%
CYP2D6 substrate	-	0.8823	88.23%
CYP3A4 inhibition	-	0.6633	66.33%
CYP2C9 inhibition	-	0.9336	93.36%
CYP2C19 inhibition	-	0.9152	91.52%
CYP2D6 inhibition	-	0.9278	92.78%
CYP1A2 inhibition	-	0.9155	91.55%
CYP2C8 inhibition	-	0.5897	58.97%
CYP inhibitory promiscuity	-	0.9857	98.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6433	64.33%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.8987	89.87%
Skin irritation	-	0.7860	78.60%
Skin corrosion	-	0.9286	92.86%
Ames mutagenesis	-	0.8154	81.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4222	42.22%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.6052	60.52%
skin sensitisation	-	0.8697	86.97%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7501	75.01%
Acute Oral Toxicity (c)	III	0.6970	69.70%
Estrogen receptor binding	+	0.8091	80.91%
Androgen receptor binding	+	0.6354	63.54%
Thyroid receptor binding	-	0.4888	48.88%
Glucocorticoid receptor binding	+	0.5933	59.33%
Aromatase binding	+	0.6728	67.28%
PPAR gamma	+	0.7391	73.91%
Honey bee toxicity	-	0.8378	83.78%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.3684	36.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL220	P22303	Acetylcholinesterase	99.02%	94.45%
CHEMBL2581	P07339	Cathepsin D	98.88%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.89%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	96.47%	96.47%
CHEMBL1937	Q92769	Histone deacetylase 2	95.11%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.97%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.47%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.30%	97.09%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	92.96%	95.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.68%	90.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.39%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.45%	93.56%
CHEMBL2996	Q05655	Protein kinase C delta	90.07%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.07%	95.56%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	88.71%	82.38%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.36%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	87.85%	98.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.61%	93.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	87.24%	92.32%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.27%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.08%	90.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.16%	98.75%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.98%	97.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.46%	97.25%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.36%	95.71%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	82.77%	96.11%
CHEMBL2514	O95665	Neurotensin receptor 2	82.58%	100.00%
CHEMBL4071	P08311	Cathepsin G	82.07%	94.64%
CHEMBL1949	P62937	Cyclophilin A	81.76%	98.57%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.28%	99.23%
CHEMBL2443	P49862	Kallikrein 7	81.07%	94.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	80.75%	97.64%
CHEMBL209	P07477	Trypsin I	80.63%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585787
• LOTUS: LTS0037461
• wikiData: Q77491661