Chrondramide 11

Details

• Internal ID: 6af9a6de-0ebe-45f6-a691-fe4a783417a8
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[2-chloro-4-[(3S,7R,10S,13S,15Z,17S,18R)-7-(1H-indol-3-ylmethyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclooctadec-15-en-4-yl]phenoxy]-4,5,6-trihydroxyoxane-3-carboxylic acid
• SMILES (Canonical): CC1CC(=CC(C(OC(=O)C(C(NC(=O)C(N(C(=O)C(NC1=O)C)C)CC2=CNC3=CC=CC=C32)C4=CC(=C(C=C4)OC5C(C(C(C(O5)O)O)O)C(=O)O)Cl)OC)C)C)C
• SMILES (Isomeric): C[C@H]1C/C(=C\[C@@H]([C@H](OC(=O)[C@H](C(NC(=O)[C@H](N(C(=O)[C@@H](NC1=O)C)C)CC2=CNC3=CC=CC=C32)C4=CC(=C(C=C4)OC5C(C(C(C(O5)O)O)O)C(=O)O)Cl)OC)C)C)/C
• InChI: InChI=1S/C42H53ClN4O13/c1-19-14-20(2)23(5)58-41(56)35(57-7)32(24-12-13-30(27(43)16-24)59-42-31(39(53)54)33(48)34(49)40(55)60-42)46-37(51)29(17-25-18-44-28-11-9-8-10-26(25)28)47(6)38(52)22(4)45-36(50)21(3)15-19/h8-14,16,18,20-23,29,31-35,40,42,44,48-49,55H,15,17H2,1-7H3,(H,45,50)(H,46,51)(H,53,54)/b19-14-/t20-,21-,22-,23+,29+,31?,32?,33?,34?,35-,40?,42?/m0/s1
• InChI Key: UXIQKNXCZYRPHW-QULXLUQGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₅₃ClN₄O₁₃
• Molecular Weight: 857.30 g/mol
• Exact Mass: 856.3297655 g/mol
• Topological Polar Surface Area (TPSA): 246.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.60
• H-Bond Acceptor: 12
• H-Bond Donor: 7
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8833	88.33%
Caco-2	-	0.8622	86.22%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.3261	32.61%
OATP2B1 inhibitior	+	0.5679	56.79%
OATP1B1 inhibitior	+	0.8032	80.32%
OATP1B3 inhibitior	+	0.9231	92.31%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9294	92.94%
BSEP inhibitior	+	0.9360	93.60%
P-glycoprotein inhibitior	+	0.7642	76.42%
P-glycoprotein substrate	+	0.7755	77.55%
CYP3A4 substrate	+	0.7597	75.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8711	87.11%
CYP3A4 inhibition	-	0.7493	74.93%
CYP2C9 inhibition	-	0.7237	72.37%
CYP2C19 inhibition	-	0.7231	72.31%
CYP2D6 inhibition	-	0.8507	85.07%
CYP1A2 inhibition	-	0.7984	79.84%
CYP2C8 inhibition	+	0.7833	78.33%
CYP inhibitory promiscuity	+	0.5065	50.65%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Danger	0.4449	44.49%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.9133	91.33%
Skin irritation	-	0.7728	77.28%
Skin corrosion	-	0.9288	92.88%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7741	77.41%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	-	0.6209	62.09%
skin sensitisation	-	0.8667	86.67%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.7650	76.50%
Acute Oral Toxicity (c)	III	0.5676	56.76%
Estrogen receptor binding	+	0.8078	80.78%
Androgen receptor binding	+	0.7110	71.10%
Thyroid receptor binding	+	0.6380	63.80%
Glucocorticoid receptor binding	+	0.7748	77.48%
Aromatase binding	+	0.5745	57.45%
PPAR gamma	+	0.7743	77.43%
Honey bee toxicity	-	0.6974	69.74%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6151	61.51%
Fish aquatic toxicity	+	0.9860	98.60%

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	98.92%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.85%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.85%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.83%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.04%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.18%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.88%	94.00%
CHEMBL4040	P28482	MAP kinase ERK2	92.56%	83.82%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	91.61%	89.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.59%	94.45%
CHEMBL4208	P20618	Proteasome component C5	90.78%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.61%	86.33%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	90.32%	97.31%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.91%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	87.49%	94.73%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	87.26%	89.44%
CHEMBL213	P08588	Beta-1 adrenergic receptor	86.80%	95.56%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	85.84%	96.39%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.80%	95.89%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.81%	83.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.02%	92.62%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.81%	89.50%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.55%	100.00%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	81.52%	85.83%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.99%	96.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.38%	88.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587080
• LOTUS: LTS0133400
• wikiData: Q77521132