Cherimolacyclopeptide D

Details

• Internal ID: 94352d48-1de2-40b3-b51e-458764eb1c34
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[(3S,6S,9S,12S,15S,21S)-3-[(1R)-1-hydroxyethyl]-9-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]acetamide
• SMILES (Canonical): CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CC(C)C)C(C)O)C(C)C
• SMILES (Isomeric): C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)CC(C)C)[C@@H](C)O)C(C)C
• InChI: InChI=1S/C29H48N8O9/c1-13(2)10-17-26(43)34-18(11-20(30)39)25(42)32-15(5)24(41)35-22(14(3)4)28(45)36-23(16(6)38)29(46)37-9-7-8-19(37)27(44)31-12-21(40)33-17/h13-19,22-23,38H,7-12H2,1-6H3,(H2,30,39)(H,31,44)(H,32,42)(H,33,40)(H,34,43)(H,35,41)(H,36,45)/t15-,16+,17-,18-,19-,22-,23-/m0/s1
• InChI Key: CWZRZUFYUGJERT-WRCKMSFESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₈N₈O₉
• Molecular Weight: 652.70 g/mol
• Exact Mass: 652.35442514 g/mol
• Topological Polar Surface Area (TPSA): 258.00 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -3.49
• H-Bond Acceptor: 9
• H-Bond Donor: 8
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6087	60.87%
Caco-2	-	0.8615	86.15%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.4564	45.64%
OATP2B1 inhibitior	-	0.5828	58.28%
OATP1B1 inhibitior	+	0.8767	87.67%
OATP1B3 inhibitior	+	0.9316	93.16%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5974	59.74%
P-glycoprotein inhibitior	+	0.6803	68.03%
P-glycoprotein substrate	+	0.8847	88.47%
CYP3A4 substrate	+	0.6402	64.02%
CYP2C9 substrate	-	0.6033	60.33%
CYP2D6 substrate	-	0.8122	81.22%
CYP3A4 inhibition	-	0.9828	98.28%
CYP2C9 inhibition	-	0.9439	94.39%
CYP2C19 inhibition	-	0.9281	92.81%
CYP2D6 inhibition	-	0.9384	93.84%
CYP1A2 inhibition	-	0.9561	95.61%
CYP2C8 inhibition	-	0.6404	64.04%
CYP inhibitory promiscuity	-	0.9931	99.31%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6084	60.84%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.9225	92.25%
Skin irritation	-	0.7682	76.82%
Skin corrosion	-	0.9084	90.84%
Ames mutagenesis	-	0.6754	67.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5754	57.54%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.5803	58.03%
skin sensitisation	-	0.8871	88.71%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6492	64.92%
Acute Oral Toxicity (c)	III	0.5988	59.88%
Estrogen receptor binding	+	0.7083	70.83%
Androgen receptor binding	+	0.5332	53.32%
Thyroid receptor binding	+	0.5842	58.42%
Glucocorticoid receptor binding	+	0.6379	63.79%
Aromatase binding	+	0.7005	70.05%
PPAR gamma	+	0.6680	66.80%
Honey bee toxicity	-	0.8671	86.71%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.8249	82.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.27%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.11%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.99%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.04%	97.25%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	93.51%	96.11%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.39%	90.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.08%	97.09%
CHEMBL4071	P08311	Cathepsin G	92.60%	94.64%
CHEMBL2443	P49862	Kallikrein 7	92.55%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.77%	91.11%
CHEMBL333	P08253	Matrix metalloproteinase-2	90.53%	96.31%
CHEMBL228	P31645	Serotonin transporter	90.20%	95.51%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.77%	93.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	89.43%	95.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.87%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.70%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.39%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.99%	90.71%
CHEMBL1902	P62942	FK506-binding protein 1A	87.16%	97.05%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.89%	96.47%
CHEMBL4588	P22894	Matrix metalloproteinase 8	86.59%	94.66%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.61%	97.64%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.40%	91.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.35%	95.56%
CHEMBL5203	P33316	dUTP pyrophosphatase	84.98%	99.18%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	84.57%	99.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.93%	93.03%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	83.53%	94.36%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.47%	82.38%
CHEMBL1949	P62937	Cyclophilin A	82.90%	98.57%
CHEMBL213	P08588	Beta-1 adrenergic receptor	82.03%	95.56%
CHEMBL3384	Q16512	Protein kinase N1	81.92%	80.71%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	81.25%	96.03%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	80.79%	96.69%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.33%	97.14%
CHEMBL3474	P14555	Phospholipase A2 group IIA	80.17%	94.05%

Plants that contains it

• Alstonia angustiloba
• Amphiachyris dracunculoides
• Annona cherimola
• Baccharis grandicapitulata
• Beesia calthifolia
• Boschniakia rossica
• Botrychium ternatum
• Bursera kerberi
• Clerodendrum trichotomum
• Clinacanthus nutans
• Crotalaria stolzii
• Curcuma aeruginosa
• Delphinium giraldii
• Eucalyptus albens
• Euonymus fortunei
• Euploca racemosa
• Hedysarum gmelinii
• Helenium integrifolium
• Juniperus scopulorum
• Lasianthaea podocephala
• Lupinus cosentinii
• Melampodium leucanthum
• Myrica pensylvanica
• Neopallasia pectinata
• Papaver pseudocanescens
• Pellacalyx axillaris
• Peperomia filiformis
• Phlomis crinita
• Psidium acutangulum
• Pyrolirion flavum
• Renealmia alpinia
• Rhododendron mucronulatum
• Seseli libanotis
• Sideritis dasygnaphala
• Stellaria media
• Tephroseris kirilowii
• Tephroseris palustris

Cross-Links

• PubChem: 11599937
• NPASS: NPC223956
• LOTUS: LTS0047524
• wikiData: Q104971708