Daechuine-S3

Details

• Internal ID: e7ef01a8-fa83-44e5-a4c0-5ccec97e9bc9
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S,3S)-N-[(2S,3S)-1-[(3S,10S,13E)-10-butan-2-yl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-methylpentanamide
• SMILES (Canonical): CCC(C)C1C(=O)NC=CC2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(C(C)CC)NC(=O)C(C(C)CC)N(C)C)OC
• SMILES (Isomeric): CC[C@H](C)[C@@H](C(=O)N1CC[C@H]2C1C(=O)N[C@H](C(=O)N/C=C/C3=C(C=CC(=C3)O2)OC)C(C)CC)NC(=O)[C@H]([C@@H](C)CC)N(C)C
• InChI: InChI=1S/C34H53N5O6/c1-10-20(4)27-31(40)35-17-15-23-19-24(13-14-25(23)44-9)45-26-16-18-39(30(26)33(42)36-27)34(43)28(21(5)11-2)37-32(41)29(38(7)8)22(6)12-3/h13-15,17,19-22,26-30H,10-12,16,18H2,1-9H3,(H,35,40)(H,36,42)(H,37,41)/b17-15+/t20?,21-,22-,26-,27-,28-,29-,30?/m0/s1
• InChI Key: SHBIMKKIABDMOU-GVGRRNCVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₃N₅O₆
• Molecular Weight: 627.80 g/mol
• Exact Mass: 627.39958443 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 3.18
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8934	89.34%
Caco-2	-	0.7883	78.83%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6610	66.10%
OATP2B1 inhibitior	+	0.8575	85.75%
OATP1B1 inhibitior	+	0.8530	85.30%
OATP1B3 inhibitior	+	0.9104	91.04%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9552	95.52%
P-glycoprotein inhibitior	+	0.8396	83.96%
P-glycoprotein substrate	+	0.8510	85.10%
CYP3A4 substrate	+	0.7031	70.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7357	73.57%
CYP3A4 inhibition	-	0.5347	53.47%
CYP2C9 inhibition	-	0.8633	86.33%
CYP2C19 inhibition	-	0.8391	83.91%
CYP2D6 inhibition	-	0.8892	88.92%
CYP1A2 inhibition	-	0.7639	76.39%
CYP2C8 inhibition	+	0.5160	51.60%
CYP inhibitory promiscuity	-	0.8623	86.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5919	59.19%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.9389	93.89%
Skin irritation	-	0.7934	79.34%
Skin corrosion	-	0.9257	92.57%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3936	39.36%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.6677	66.77%
skin sensitisation	-	0.8790	87.90%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.6823	68.23%
Acute Oral Toxicity (c)	III	0.6527	65.27%
Estrogen receptor binding	+	0.7857	78.57%
Androgen receptor binding	+	0.6446	64.46%
Thyroid receptor binding	+	0.5729	57.29%
Glucocorticoid receptor binding	+	0.7770	77.70%
Aromatase binding	+	0.6240	62.40%
PPAR gamma	+	0.7625	76.25%
Honey bee toxicity	-	0.7963	79.63%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8290	82.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.09%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.31%	98.95%
CHEMBL3837	P07711	Cathepsin L	98.20%	96.61%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.94%	85.14%
CHEMBL4208	P20618	Proteasome component C5	95.10%	90.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	94.51%	96.21%
CHEMBL220	P22303	Acetylcholinesterase	93.34%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.63%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.30%	99.17%
CHEMBL2413	P32246	C-C chemokine receptor type 1	90.32%	89.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.33%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.27%	97.14%
CHEMBL4588	P22894	Matrix metalloproteinase 8	88.41%	94.66%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.05%	95.89%
CHEMBL255	P29275	Adenosine A2b receptor	86.62%	98.59%
CHEMBL4072	P07858	Cathepsin B	86.31%	93.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.22%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.05%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.50%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.20%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	85.10%	91.19%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	84.27%	97.47%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.76%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.71%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.17%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.80%	94.33%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	81.30%	90.95%
CHEMBL204	P00734	Thrombin	81.26%	96.01%
CHEMBL2535	P11166	Glucose transporter	80.89%	98.75%
CHEMBL4073	P09237	Matrix metalloproteinase 7	80.07%	97.56%

Plants that contains it

• Ziziphus jujuba

Cross-Links

• PubChem: 101204326
• NPASS: NPC52591