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[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-formyl-10-hydroxy-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-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 c0a47a62-660f-4284-a8d3-08b61a17c700
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-formyl-10-hydroxy-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(=C)CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C=O)O)C)O)O)O)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(=C)CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C=O)O)C)O)O)O)CO)O)O)O
InChI InChI=1S/C47H72O18/c1-21-9-14-47(16-15-45(5)23(24(47)17-21)7-8-28-43(3)12-11-29(50)44(4,20-49)27(43)10-13-46(28,45)6)42(59)65-41-36(57)33(54)31(52)26(63-41)19-60-39-37(58)34(55)38(25(18-48)62-39)64-40-35(56)32(53)30(51)22(2)61-40/h7,20,22,24-41,48,50-58H,1,8-19H2,2-6H3
InChI Key MLWNDZPJHCBVPM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H72O18
Molecular Weight 925.10 g/mol
Exact Mass 924.47186544 g/mol
Topological Polar Surface Area (TPSA) 292.00 Ų
XlogP -0.20
Atomic LogP (AlogP) -0.12
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-formyl-10-hydroxy-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-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 + 0.6730 67.30%
Caco-2 - 0.8830 88.30%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8211 82.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8583 85.83%
OATP1B3 inhibitior - 0.2951 29.51%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5548 55.48%
BSEP inhibitior + 0.9307 93.07%
P-glycoprotein inhibitior + 0.7439 74.39%
P-glycoprotein substrate + 0.5195 51.95%
CYP3A4 substrate + 0.7229 72.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8579 85.79%
CYP3A4 inhibition - 0.7559 75.59%
CYP2C9 inhibition - 0.9057 90.57%
CYP2C19 inhibition - 0.9112 91.12%
CYP2D6 inhibition - 0.9519 95.19%
CYP1A2 inhibition - 0.8940 89.40%
CYP2C8 inhibition + 0.7496 74.96%
CYP inhibitory promiscuity - 0.9776 97.76%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6285 62.85%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9072 90.72%
Skin irritation - 0.5116 51.16%
Skin corrosion - 0.9403 94.03%
Ames mutagenesis - 0.7770 77.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7745 77.45%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.9119 91.19%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.9261 92.61%
Acute Oral Toxicity (c) III 0.7306 73.06%
Estrogen receptor binding + 0.8365 83.65%
Androgen receptor binding + 0.7433 74.33%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7210 72.10%
Aromatase binding + 0.6274 62.74%
PPAR gamma + 0.8085 80.85%
Honey bee toxicity - 0.6671 66.71%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5955 59.55%
Fish aquatic toxicity + 0.9712 97.12%

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 99.12% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.39% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.45% 98.95%
CHEMBL233 P35372 Mu opioid receptor 93.00% 97.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.65% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.64% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.17% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.09% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.99% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.86% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.16% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.85% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.84% 94.45%
CHEMBL5028 O14672 ADAM10 86.35% 97.50%
CHEMBL237 P41145 Kappa opioid receptor 85.71% 98.10%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.62% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.16% 96.90%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.97% 93.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.88% 92.50%

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.
Eleutherococcus japonicus

Cross-Links

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PubChem 73157056
LOTUS LTS0160185
wikiData Q105167246