Moroidin

Details

• Internal ID: b6fca45f-2f1f-44bd-870c-4b5827bd4ab5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (8R,9S,12S,15S,18S,21S,27S)-21-[3-(diaminomethylideneamino)propyl]-12-(2-methylpropyl)-10,13,16,19,22,25-hexaoxo-9-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-8,15-di(propan-2-yl)-2,11,14,17,20,23,26,30,32-nonazapentacyclo[16.14.2.13,7.129,32.04,33]hexatriaconta-1(33),3,5,7(36),29(35),30-hexaene-27-carboxylic acid
• SMILES (Canonical): CC(C)CC1C(=O)NC(C(=O)NC2CC3=C(NC4=C3C=CC(=C4)C(C(C(=O)N1)NC(=O)C5CCC(=O)N5)C(C)C)N6C=C(CC(NC(=O)CNC(=O)C(NC2=O)CCCN=C(N)N)C(=O)O)N=C6)C(C)C
• SMILES (Isomeric): CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H]2CC3=C(NC4=C3C=CC(=C4)[C@H]([C@@H](C(=O)N1)NC(=O)[C@@H]5CCC(=O)N5)C(C)C)N6C=C(C[C@H](NC(=O)CNC(=O)[C@@H](NC2=O)CCCN=C(N)N)C(=O)O)N=C6)C(C)C
• InChI: InChI=1S/C47H66N14O10/c1-21(2)14-31-43(67)59-37(23(5)6)44(68)58-32-17-27-26-10-9-24(36(22(3)4)38(45(69)57-31)60-41(65)29-11-12-34(62)53-29)15-30(26)55-39(27)61-19-25(52-20-61)16-33(46(70)71)54-35(63)18-51-40(64)28(56-42(32)66)8-7-13-50-47(48)49/h9-10,15,19-23,28-29,31-33,36-38,55H,7-8,11-14,16-18H2,1-6H3,(H,51,64)(H,53,62)(H,54,63)(H,56,66)(H,57,69)(H,58,68)(H,59,67)(H,60,65)(H,70,71)(H4,48,49,50)/t28-,29-,31-,32-,33-,36+,37-,38-/m0/s1
• InChI Key: UCSHFBQCLZMAJY-QFMFBHDYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₆₆N₁₄O₁₀
• Molecular Weight: 987.10 g/mol
• Exact Mass: 986.50863436 g/mol
• Topological Polar Surface Area (TPSA): 368.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): -1.65
• H-Bond Acceptor: 12
• H-Bond Donor: 12
• Rotatable Bonds: 11

Synonyms

• CHEMBL5174779
• HY-N3996
• CS-0567034

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9061	90.61%
Caco-2	-	0.8636	86.36%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4055	40.55%
OATP2B1 inhibitior	-	0.7173	71.73%
OATP1B1 inhibitior	+	0.8206	82.06%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	0.7209	72.09%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9627	96.27%
P-glycoprotein inhibitior	+	0.7491	74.91%
P-glycoprotein substrate	+	0.8780	87.80%
CYP3A4 substrate	+	0.7316	73.16%
CYP2C9 substrate	-	0.5968	59.68%
CYP2D6 substrate	-	0.8534	85.34%
CYP3A4 inhibition	-	0.9549	95.49%
CYP2C9 inhibition	-	0.8277	82.77%
CYP2C19 inhibition	-	0.7909	79.09%
CYP2D6 inhibition	-	0.9033	90.33%
CYP1A2 inhibition	-	0.8357	83.57%
CYP2C8 inhibition	+	0.8331	83.31%
CYP inhibitory promiscuity	-	0.9592	95.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6145	61.45%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.9017	90.17%
Skin irritation	-	0.7706	77.06%
Skin corrosion	-	0.9307	93.07%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6881	68.81%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.6428	64.28%
skin sensitisation	-	0.8505	85.05%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.8307	83.07%
Acute Oral Toxicity (c)	III	0.5582	55.82%
Estrogen receptor binding	+	0.7779	77.79%
Androgen receptor binding	+	0.7221	72.21%
Thyroid receptor binding	+	0.6082	60.82%
Glucocorticoid receptor binding	-	0.4647	46.47%
Aromatase binding	+	0.6849	68.49%
PPAR gamma	+	0.7643	76.43%
Honey bee toxicity	-	0.7164	71.64%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8034	80.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	100.00%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.87%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.57%	94.45%
CHEMBL2581	P07339	Cathepsin D	99.23%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.96%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.61%	85.14%
CHEMBL220	P22303	Acetylcholinesterase	96.50%	94.45%
CHEMBL2535	P11166	Glucose transporter	95.55%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.05%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.38%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.89%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.60%	99.17%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.49%	90.08%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	92.47%	90.24%
CHEMBL3310	Q96DB2	Histone deacetylase 11	92.02%	88.56%
CHEMBL3384	Q16512	Protein kinase N1	91.77%	80.71%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	90.78%	87.16%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.27%	97.64%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	89.71%	99.09%
CHEMBL213	P08588	Beta-1 adrenergic receptor	89.61%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	89.27%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.07%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.20%	89.00%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	88.02%	91.79%
CHEMBL255	P29275	Adenosine A2b receptor	87.70%	98.59%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	87.46%	89.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.06%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.51%	96.47%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.48%	93.10%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	86.17%	90.71%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	86.11%	83.10%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	85.63%	97.23%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.44%	99.23%
CHEMBL1781	P11387	DNA topoisomerase I	84.18%	97.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.63%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.97%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.58%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.70%	93.56%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.58%	95.58%
CHEMBL1628481	P35414	Apelin receptor	81.46%	97.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.34%	95.89%

Plants that contains it

• Celosia argentea
• Dendrocnide moroides

Cross-Links

• PubChem: 23247762
• LOTUS: LTS0034553
• wikiData: Q30693132