Cherimolacyclopeptide F

Details

• Internal ID: 9aa0dea8-7b9c-432c-b156-f7380b4c32a6
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3S,6S,12S,15S,18S,24S,30S)-18-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-3,24-bis(2-methylsulfanylethyl)-1,4,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.06,10]tritriacontane-2,5,11,14,17,20,23,26,29-nonone
• SMILES (Canonical): CCC(C)C1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)NCC(=O)NC(C(=O)NCC(=O)N1)CCSC)CCSC)CC(C)C)CC4=CC=C(C=C4)O
• SMILES (Isomeric): CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N1)CCSC)CCSC)CC(C)C)CC4=CC=C(C=C4)O
• InChI: InChI=1S/C45H69N9O10S2/c1-7-27(4)38-43(62)50-32(23-28-12-14-29(55)15-13-28)40(59)51-33(22-26(2)3)45(64)54-19-9-11-35(54)42(61)49-31(17-21-66-6)44(63)53-18-8-10-34(53)41(60)47-24-36(56)48-30(16-20-65-5)39(58)46-25-37(57)52-38/h12-15,26-27,30-35,38,55H,7-11,16-25H2,1-6H3,(H,46,58)(H,47,60)(H,48,56)(H,49,61)(H,50,62)(H,51,59)(H,52,57)/t27-,30-,31-,32-,33-,34-,35-,38-/m0/s1
• InChI Key: MSOKWXAMNQYLTA-DEAILCOJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₆₉N₉O₁₀S₂
• Molecular Weight: 960.20 g/mol
• Exact Mass: 959.46088178 g/mol
• Topological Polar Surface Area (TPSA): 315.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 0.19
• H-Bond Acceptor: 12
• H-Bond Donor: 8
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9210	92.10%
Caco-2	-	0.8643	86.43%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5620	56.20%
OATP2B1 inhibitior	-	0.7112	71.12%
OATP1B1 inhibitior	+	0.8236	82.36%
OATP1B3 inhibitior	+	0.9270	92.70%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9294	92.94%
P-glycoprotein inhibitior	+	0.7530	75.30%
P-glycoprotein substrate	+	0.8858	88.58%
CYP3A4 substrate	+	0.6809	68.09%
CYP2C9 substrate	-	0.6108	61.08%
CYP2D6 substrate	-	0.8030	80.30%
CYP3A4 inhibition	-	0.8970	89.70%
CYP2C9 inhibition	-	0.8954	89.54%
CYP2C19 inhibition	-	0.8596	85.96%
CYP2D6 inhibition	-	0.8850	88.50%
CYP1A2 inhibition	-	0.9642	96.42%
CYP2C8 inhibition	+	0.7395	73.95%
CYP inhibitory promiscuity	-	0.9892	98.92%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6746	67.46%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9056	90.56%
Skin irritation	-	0.7734	77.34%
Skin corrosion	-	0.9035	90.35%
Ames mutagenesis	-	0.6354	63.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4548	45.48%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.5282	52.82%
skin sensitisation	-	0.8847	88.47%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.4881	48.81%
Acute Oral Toxicity (c)	III	0.6663	66.63%
Estrogen receptor binding	+	0.8203	82.03%
Androgen receptor binding	+	0.7205	72.05%
Thyroid receptor binding	+	0.5208	52.08%
Glucocorticoid receptor binding	-	0.4755	47.55%
Aromatase binding	+	0.6562	65.62%
PPAR gamma	+	0.7556	75.56%
Honey bee toxicity	-	0.7371	73.71%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.7643	76.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.85%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.54%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.70%	90.08%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	97.03%	96.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.16%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.08%	85.14%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	95.08%	99.09%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	95.02%	82.38%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	94.91%	90.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.74%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	93.45%	95.93%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.16%	90.71%
CHEMBL3524	P56524	Histone deacetylase 4	92.92%	92.97%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.43%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.26%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.98%	91.11%
CHEMBL1902	P62942	FK506-binding protein 1A	90.63%	97.05%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.18%	97.64%
CHEMBL4616	Q92847	Ghrelin receptor	90.18%	92.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.07%	93.40%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.27%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.15%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.26%	93.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	86.20%	88.56%
CHEMBL4071	P08311	Cathepsin G	85.82%	94.64%
CHEMBL4633	P22001	Voltage-gated potassium channel subunit Kv1.3	85.48%	100.00%
CHEMBL1978	P11511	Cytochrome P450 19A1	85.37%	91.76%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	85.19%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.16%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	85.00%	94.75%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.62%	91.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.92%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.77%	96.90%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	83.65%	94.36%
CHEMBL217	P14416	Dopamine D2 receptor	83.28%	95.62%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.24%	99.18%
CHEMBL255	P29275	Adenosine A2b receptor	82.84%	98.59%
CHEMBL4208	P20618	Proteasome component C5	82.20%	90.00%
CHEMBL2443	P49862	Kallikrein 7	82.05%	94.00%
CHEMBL3202	P48147	Prolyl endopeptidase	81.64%	90.65%
CHEMBL333	P08253	Matrix metalloproteinase-2	80.87%	96.31%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.50%	92.88%
CHEMBL2535	P11166	Glucose transporter	80.20%	98.75%

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: 101773878
• NPASS: NPC275110
• LOTUS: LTS0009598
• wikiData: Q105171309