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[6-[[6-(acetyloxymethyl)-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-oxo-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 402bd328-f8ff-419b-aa1d-fba8f3ac529d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [6-[[6-(acetyloxymethyl)-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-oxo-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-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(=CCC7C6(CCC8C7(CCC(C8(C)C)O)C)C)C4CC(C(=O)C5)(C)C)C)O)O)O)COC(=O)C)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC6(C(=CCC7C6(CCC8C7(CCC(C8(C)C)O)C)C)C4CC(C(=O)C5)(C)C)C)O)O)O)COC(=O)C)O)O)O
InChI InChI=1S/C50H78O19/c1-22-32(54)34(56)37(59)42(65-22)68-40-27(21-63-23(2)51)67-41(39(61)36(40)58)64-20-26-33(55)35(57)38(60)43(66-26)69-44(62)50-17-16-48(8)24(25(50)18-45(3,4)31(53)19-50)10-11-29-47(7)14-13-30(52)46(5,6)28(47)12-15-49(29,48)9/h10,22,25-30,32-43,52,54-61H,11-21H2,1-9H3
InChI Key RGERHEQGVLQHSS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H78O19
Molecular Weight 983.10 g/mol
Exact Mass 982.51373025 g/mol
Topological Polar Surface Area (TPSA) 298.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 0.92
H-Bond Acceptor 19
H-Bond Donor 9
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[[6-(acetyloxymethyl)-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-oxo-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7979 79.79%
Caco-2 - 0.8774 87.74%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8771 87.71%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8330 83.30%
OATP1B3 inhibitior - 0.3399 33.99%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5526 55.26%
BSEP inhibitior + 0.9411 94.11%
P-glycoprotein inhibitior + 0.7487 74.87%
P-glycoprotein substrate - 0.5118 51.18%
CYP3A4 substrate + 0.7334 73.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8781 87.81%
CYP3A4 inhibition - 0.8893 88.93%
CYP2C9 inhibition - 0.8700 87.00%
CYP2C19 inhibition - 0.9168 91.68%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9103 91.03%
CYP2C8 inhibition + 0.7392 73.92%
CYP inhibitory promiscuity - 0.9729 97.29%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6031 60.31%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9028 90.28%
Skin irritation - 0.5756 57.56%
Skin corrosion - 0.9428 94.28%
Ames mutagenesis - 0.8354 83.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7308 73.08%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.8881 88.81%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.8548 85.48%
Acute Oral Toxicity (c) III 0.7259 72.59%
Estrogen receptor binding + 0.8212 82.12%
Androgen receptor binding + 0.7385 73.85%
Thyroid receptor binding + 0.5491 54.91%
Glucocorticoid receptor binding + 0.7770 77.70%
Aromatase binding + 0.6328 63.28%
PPAR gamma + 0.8364 83.64%
Honey bee toxicity - 0.6521 65.21%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5250 52.50%
Fish aquatic toxicity + 0.9769 97.69%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 98.50% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.90% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.66% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.67% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.60% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.83% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.74% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.14% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.55% 97.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.76% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.69% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 86.34% 92.50%
CHEMBL226 P30542 Adenosine A1 receptor 83.01% 95.93%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.41% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.29% 89.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.37% 85.30%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.29% 97.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.17% 96.90%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Tetrapanax papyrifer

Cross-Links

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PubChem 85279310
LOTUS LTS0026707
wikiData Q105235793