Papyrioside LG

Details

• Internal ID: cbec1f02-d18f-4c82-aa09-b290a983ef24
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6bS,8aR,10R,12aS,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-oxo-4,5,6,7,8,8a,10,11,12,14b-decahydro-1H-picene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC6(C(=CC=C7C6(CCC8C7(CCC(C8(C)C)O)C)C)C4CC(C(=O)C5)(C)C)C)O)O)O)CO)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC=C7[C@]6(CC[C@@H]8[C@@]7(CC[C@H](C8(C)C)O)C)C)[C@@H]4CC(C(=O)C5)(C)C)C)O)O)O)CO)O)O)O
• InChI: InChI=1S/C48H74O18/c1-21-30(52)32(54)35(57)40(62-21)65-38-24(19-49)63-39(37(59)34(38)56)61-20-25-31(53)33(55)36(58)41(64-25)66-42(60)48-16-15-46(7)22(23(48)17-43(2,3)29(51)18-48)9-10-27-45(6)13-12-28(50)44(4,5)26(45)11-14-47(27,46)8/h9-10,21,23-26,28,30-41,49-50,52-59H,11-20H2,1-8H3/t21-,23-,24+,25+,26-,28+,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,45-,46+,47+,48+/m0/s1
• InChI Key: SQSRUIJOHYWBIM-AIXKPMOBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₄O₁₈
• Molecular Weight: 939.10 g/mol
• Exact Mass: 938.48751551 g/mol
• Topological Polar Surface Area (TPSA): 292.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 0.27
• H-Bond Acceptor: 18
• H-Bond Donor: 10
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7601	76.01%
Caco-2	-	0.8798	87.98%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8703	87.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8486	84.86%
OATP1B3 inhibitior	-	0.4610	46.10%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5026	50.26%
BSEP inhibitior	+	0.9084	90.84%
P-glycoprotein inhibitior	+	0.7477	74.77%
P-glycoprotein substrate	+	0.5197	51.97%
CYP3A4 substrate	+	0.7240	72.40%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8827	88.27%
CYP3A4 inhibition	-	0.8310	83.10%
CYP2C9 inhibition	-	0.8704	87.04%
CYP2C19 inhibition	-	0.9216	92.16%
CYP2D6 inhibition	-	0.9491	94.91%
CYP1A2 inhibition	-	0.9009	90.09%
CYP2C8 inhibition	+	0.6750	67.50%
CYP inhibitory promiscuity	-	0.9733	97.33%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6024	60.24%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9039	90.39%
Skin irritation	-	0.5876	58.76%
Skin corrosion	-	0.9441	94.41%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7299	72.99%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.7954	79.54%
skin sensitisation	-	0.9013	90.13%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.8350	83.50%
Acute Oral Toxicity (c)	III	0.8023	80.23%
Estrogen receptor binding	+	0.8169	81.69%
Androgen receptor binding	+	0.7437	74.37%
Thyroid receptor binding	+	0.5246	52.46%
Glucocorticoid receptor binding	+	0.7484	74.84%
Aromatase binding	+	0.6344	63.44%
PPAR gamma	+	0.8142	81.42%
Honey bee toxicity	-	0.6081	60.81%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9585	95.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.65%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.61%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.58%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.18%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.52%	97.36%
CHEMBL2581	P07339	Cathepsin D	90.75%	98.95%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	90.46%	95.83%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.24%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.63%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.61%	89.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.21%	97.33%
CHEMBL5255	O00206	Toll-like receptor 4	86.46%	92.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.75%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.23%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.09%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.09%	94.45%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.41%	93.04%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.33%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.48%	92.94%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.20%	86.92%

Plants that contains it

• Amelanchier ovalis
• Anisodus tanguticus
• Aster ageratoides
• Calea pilosa
• Callerya cinerea
• Carlina acanthifolia
• Cineraria geifolia
• Delphinium cashmerianum
• Eriolarynx australis
• Guarea guidonia
• Gymnosporia acuminata
• Halocarpus biformis
• Heuchera cylindrica
• Lawrencella davenportii
• Mussaenda parviflora
• Nepeta multifida
• Osmanthus heterophyllus
• Petrorhagia dubia
• Pilocarpus spicatus
• Piper sanctum
• Plectranthus purpuratus
• Pluchea sagittalis
• Prunus lusitanica
• Ranunculus acris
• Senecio squalidus subsp. rupestris
• Stevia connata
• Tephrosia pumila
• Tephrosia vogelii
• Tetrapanax papyrifer
• Thaminophyllum multiflorum
• Vicia benghalensis
• Walsura tubulata

Cross-Links

• PubChem: 10605857
• NPASS: NPC306464
• LOTUS: LTS0081190
• wikiData: Q105258521