Micropeptin HH992

Details

• Internal ID: 0738fc03-7e2a-4509-8d54-5b0fa9d04df6
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (2S)-N-[(3S,6S,7R,10S,13S,16S,19S,22R)-13-benzyl-22-methoxy-7,14-dimethyl-3,16-bis(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-10-propan-2-yl-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide
• SMILES (Canonical): CC1C(C(=O)NC(C(=O)N2C(CCC2OC)C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)O1)C(C)C)CC3=CC=CC=C3)C)CC(C)C)CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(CC4=CC=C(C=C4)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N2[C@@H](CC[C@H]2OC)C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O1)C(C)C)CC3=CC=CC=C3)C)CC(C)C)CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC4=CC=C(C=C4)O)O
• InChI: InChI=1S/C50H72N8O13/c1-26(2)21-34-48(67)57(8)37(23-30-13-11-10-12-14-30)45(64)55-41(28(5)6)50(69)71-29(7)42(47(66)54-35(22-27(3)4)49(68)58-36(44(63)53-34)19-20-40(58)70-9)56-43(62)33(25-39(51)61)52-46(65)38(60)24-31-15-17-32(59)18-16-31/h10-18,26-29,33-38,40-42,59-60H,19-25H2,1-9H3,(H2,51,61)(H,52,65)(H,53,63)(H,54,66)(H,55,64)(H,56,62)/t29-,33+,34+,35+,36+,37+,38-,40-,41+,42+/m1/s1
• InChI Key: ZXKMRIUULRZARB-AELUZKBCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₇₂N₈O₁₃
• Molecular Weight: 993.20 g/mol
• Exact Mass: 992.52188438 g/mol
• Topological Polar Surface Area (TPSA): 305.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 0.32
• H-Bond Acceptor: 13
• H-Bond Donor: 8
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7229	72.29%
Caco-2	-	0.8687	86.87%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Nucleus	0.4131	41.31%
OATP2B1 inhibitior	-	0.7189	71.89%
OATP1B1 inhibitior	+	0.8236	82.36%
OATP1B3 inhibitior	+	0.9247	92.47%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9140	91.40%
BSEP inhibitior	+	0.7940	79.40%
P-glycoprotein inhibitior	+	0.7485	74.85%
P-glycoprotein substrate	+	0.8921	89.21%
CYP3A4 substrate	+	0.7384	73.84%
CYP2C9 substrate	-	0.6142	61.42%
CYP2D6 substrate	-	0.8150	81.50%
CYP3A4 inhibition	+	0.6067	60.67%
CYP2C9 inhibition	-	0.8453	84.53%
CYP2C19 inhibition	-	0.8305	83.05%
CYP2D6 inhibition	-	0.9017	90.17%
CYP1A2 inhibition	-	0.9259	92.59%
CYP2C8 inhibition	+	0.7511	75.11%
CYP inhibitory promiscuity	-	0.8395	83.95%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5883	58.83%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.9033	90.33%
Skin irritation	-	0.7826	78.26%
Skin corrosion	-	0.9259	92.59%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4870	48.70%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.5109	51.09%
skin sensitisation	-	0.8818	88.18%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6925	69.25%
Acute Oral Toxicity (c)	III	0.6312	63.12%
Estrogen receptor binding	+	0.8185	81.85%
Androgen receptor binding	+	0.7390	73.90%
Thyroid receptor binding	+	0.6230	62.30%
Glucocorticoid receptor binding	+	0.6699	66.99%
Aromatase binding	+	0.6279	62.79%
PPAR gamma	+	0.8108	81.08%
Honey bee toxicity	-	0.7036	70.36%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8700	87.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.94%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.26%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.22%	85.14%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	96.13%	90.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.54%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.79%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.35%	99.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.58%	97.64%
CHEMBL221	P23219	Cyclooxygenase-1	93.45%	90.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.09%	97.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.92%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.77%	93.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.71%	90.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.64%	97.09%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	90.11%	95.00%
CHEMBL3891	P07384	Calpain 1	89.99%	93.04%
CHEMBL3837	P07711	Cathepsin L	89.17%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.97%	94.45%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	87.84%	89.67%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.49%	99.15%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.19%	97.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.10%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.25%	95.50%
CHEMBL4040	P28482	MAP kinase ERK2	85.10%	83.82%
CHEMBL1255126	O15151	Protein Mdm4	85.05%	90.20%
CHEMBL4072	P07858	Cathepsin B	84.47%	93.67%
CHEMBL1949	P62937	Cyclophilin A	84.47%	98.57%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.47%	89.50%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.43%	98.05%
CHEMBL340	P08684	Cytochrome P450 3A4	82.25%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.48%	95.89%
CHEMBL2514	O95665	Neurotensin receptor 2	80.60%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.47%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71725295
• LOTUS: LTS0100136
• wikiData: Q77562826