Pseudostellarin C

Details

• Internal ID: 245169fe-8d0f-4476-91c7-5a7a8145c195
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3S,6S,12S,15S,21S,24S,27S)-24-benzyl-15-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-12,21-bis(2-methylpropyl)-1,4,10,13,16,19,22,25-octazatricyclo[25.3.0.06,10]triacontane-2,5,11,14,17,20,23,26-octone
• SMILES (Canonical): CC(C)CC1C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N1)CC4=CC=CC=C4)CO)CC(C)C)C(C)O
• SMILES (Isomeric): C[C@H]([C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC(C)C)CC4=CC=CC=C4)CO)CC(C)C)O
• InChI: InChI=1S/C40H60N8O10/c1-22(2)17-26-34(52)41-20-32(51)46-33(24(5)50)38(56)44-28(18-23(3)4)39(57)47-15-9-14-31(47)37(55)45-29(21-49)40(58)48-16-10-13-30(48)36(54)43-27(35(53)42-26)19-25-11-7-6-8-12-25/h6-8,11-12,22-24,26-31,33,49-50H,9-10,13-21H2,1-5H3,(H,41,52)(H,42,53)(H,43,54)(H,44,56)(H,45,55)(H,46,51)/t24-,26+,27+,28+,29+,30+,31+,33+/m1/s1
• InChI Key: DWLMDVRFGKXJCT-ULXAVAOSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₀N₈O₁₀
• Molecular Weight: 813.00 g/mol
• Exact Mass: 812.44324014 g/mol
• Topological Polar Surface Area (TPSA): 256.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): -1.77
• H-Bond Acceptor: 10
• H-Bond Donor: 8
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8104	81.04%
Caco-2	-	0.8717	87.17%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6743	67.43%
OATP2B1 inhibitior	+	0.5595	55.95%
OATP1B1 inhibitior	+	0.8875	88.75%
OATP1B3 inhibitior	+	0.9305	93.05%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8368	83.68%
P-glycoprotein inhibitior	+	0.7448	74.48%
P-glycoprotein substrate	+	0.8494	84.94%
CYP3A4 substrate	+	0.6465	64.65%
CYP2C9 substrate	-	0.8105	81.05%
CYP2D6 substrate	-	0.7803	78.03%
CYP3A4 inhibition	-	0.9614	96.14%
CYP2C9 inhibition	-	0.9492	94.92%
CYP2C19 inhibition	-	0.9206	92.06%
CYP2D6 inhibition	-	0.9363	93.63%
CYP1A2 inhibition	-	0.9672	96.72%
CYP2C8 inhibition	-	0.6269	62.69%
CYP inhibitory promiscuity	-	0.9812	98.12%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6580	65.80%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9130	91.30%
Skin irritation	-	0.7847	78.47%
Skin corrosion	-	0.9304	93.04%
Ames mutagenesis	-	0.7308	73.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.4081	40.81%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.5091	50.91%
skin sensitisation	-	0.8940	89.40%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.5140	51.40%
Acute Oral Toxicity (c)	III	0.5915	59.15%
Estrogen receptor binding	+	0.8240	82.40%
Androgen receptor binding	+	0.6546	65.46%
Thyroid receptor binding	+	0.5264	52.64%
Glucocorticoid receptor binding	-	0.4707	47.07%
Aromatase binding	+	0.5908	59.08%
PPAR gamma	+	0.7399	73.99%
Honey bee toxicity	-	0.8723	87.23%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.5458	54.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.90%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.77%	96.09%
CHEMBL3524	P56524	Histone deacetylase 4	98.49%	92.97%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.35%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	96.86%	83.82%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	96.61%	97.64%
CHEMBL4447	Q9Y337	Kallikrein 5	92.28%	87.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.20%	95.56%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	91.44%	82.38%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.07%	90.08%
CHEMBL4071	P08311	Cathepsin G	90.80%	94.64%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.70%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.11%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.89%	97.14%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	89.46%	90.93%
CHEMBL1902	P62942	FK506-binding protein 1A	89.14%	97.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.49%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.62%	93.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.77%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.58%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	84.66%	95.93%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.46%	93.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.73%	86.33%
CHEMBL2443	P49862	Kallikrein 7	83.43%	94.00%
CHEMBL3202	P48147	Prolyl endopeptidase	82.26%	90.65%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.12%	99.18%
CHEMBL221	P23219	Cyclooxygenase-1	80.83%	90.17%
CHEMBL228	P31645	Serotonin transporter	80.68%	95.51%

Plants that contains it

• Pseudostellaria heterophylla

Cross-Links

• PubChem: 10328048
• NPASS: NPC127157
• LOTUS: LTS0001598
• wikiData: Q104990605