(-)-Pescaprein XV

Details

• Internal ID: a3633530-083b-444a-96db-59afabb38e7f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-(2-methylpropanoyloxy)-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26S)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] dodecanoate
• SMILES (Canonical): CCCCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC3C(C2OC(=O)CCCCCCCCCC(OC4C(O3)C(C(C(O4)C)O)O)CCCCC)O)C)C)OC5C(C(C(C(O5)C)OC(=O)C(C)C)O)OC(=O)C=CC6=CC=CC=C6)OC7C(C(C(C(O7)C)O)O)O
• SMILES (Isomeric): CCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@@H]3[C@H]([C@@H]2OC(=O)CCCCCCCCC[C@@H](O[C@H]4[C@H](O3)[C@H]([C@H]([C@H](O4)C)O)O)CCCCC)O)C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)C(C)C)O)OC(=O)/C=C/C6=CC=CC=C6)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O
• InChI: InChI=1S/C71H114O25/c1-10-12-14-15-16-17-20-23-31-37-49(73)91-65-64(96-67-55(79)53(77)51(75)41(5)83-67)60(94-70-63(90-50(74)39-38-46-32-27-25-28-33-46)56(80)58(43(7)86-70)92-66(82)40(3)4)45(9)87-71(65)93-59-44(8)85-68-57(81)61(59)89-48(72)36-30-24-21-18-19-22-29-35-47(34-26-13-11-2)88-69-62(95-68)54(78)52(76)42(6)84-69/h25,27-28,32-33,38-45,47,51-65,67-71,75-81H,10-24,26,29-31,34-37H2,1-9H3/b39-38+/t41-,42+,43-,44-,45-,47-,51-,52-,53+,54-,55+,56+,57-,58-,59-,60-,61-,62+,63+,64+,65+,67-,68-,69-,70-,71-/m0/s1
• InChI Key: XXODJPQNBBKAPK-KPWPJEHXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇₁H₁₁₄O₂₅
• Molecular Weight: 1367.60 g/mol
• Exact Mass: 1366.76491912 g/mol
• Topological Polar Surface Area (TPSA): 339.00 Ų
• XlogP: 10.50
• Atomic LogP (AlogP): 7.21
• H-Bond Acceptor: 25
• H-Bond Donor: 7
• Rotatable Bonds: 26

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7445	74.45%
Caco-2	-	0.8613	86.13%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.6277	62.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8131	81.31%
OATP1B3 inhibitior	-	0.2693	26.93%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9873	98.73%
P-glycoprotein inhibitior	+	0.7430	74.30%
P-glycoprotein substrate	+	0.7460	74.60%
CYP3A4 substrate	+	0.7212	72.12%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8893	88.93%
CYP3A4 inhibition	+	0.5522	55.22%
CYP2C9 inhibition	-	0.8707	87.07%
CYP2C19 inhibition	-	0.7714	77.14%
CYP2D6 inhibition	-	0.9232	92.32%
CYP1A2 inhibition	-	0.8892	88.92%
CYP2C8 inhibition	+	0.8150	81.50%
CYP inhibitory promiscuity	-	0.9385	93.85%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7126	71.26%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.8983	89.83%
Skin irritation	-	0.7374	73.74%
Skin corrosion	-	0.9388	93.88%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7706	77.06%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.8381	83.81%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.9495	94.95%
Acute Oral Toxicity (c)	III	0.6200	62.00%
Estrogen receptor binding	+	0.8097	80.97%
Androgen receptor binding	+	0.6657	66.57%
Thyroid receptor binding	+	0.6256	62.56%
Glucocorticoid receptor binding	+	0.7599	75.99%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.8080	80.80%
Honey bee toxicity	-	0.7192	71.92%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6316	63.16%
Fish aquatic toxicity	+	0.9939	99.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.43%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.18%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.14%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.70%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.70%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.58%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.09%	96.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	94.88%	83.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	94.54%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.50%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.47%	93.56%
CHEMBL5255	O00206	Toll-like receptor 4	90.32%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.98%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.56%	97.36%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.91%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.03%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	88.00%	94.73%
CHEMBL3524	P56524	Histone deacetylase 4	87.78%	92.97%
CHEMBL5805	Q9NR97	Toll-like receptor 8	86.80%	96.25%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.60%	91.71%
CHEMBL1951	P21397	Monoamine oxidase A	86.59%	91.49%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.94%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.20%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.78%	100.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.02%	85.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.63%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.58%	93.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	82.49%	96.37%
CHEMBL5028	O14672	ADAM10	82.12%	97.50%
CHEMBL221	P23219	Cyclooxygenase-1	81.16%	90.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.43%	90.71%

Plants that contains it

• Ipomoea pes-caprae

Cross-Links

• PubChem: 163106662
• LOTUS: LTS0047672
• wikiData: Q105344130