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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] 2,10-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-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 d61e48f3-0739-4e8b-9118-ef233d23d63a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
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] 2,10-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-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(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)O)C)(C)O)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(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)O)C)(C)O)O)O)O)CO)O)O)O
InChI InChI=1S/C47H76O19/c1-21-29(51)31(53)34(56)39(62-21)65-37-24(18-48)63-38(36(58)33(37)55)61-19-25-30(52)32(54)35(57)40(64-25)66-41(59)47-15-13-42(2,60)17-23(47)22-7-8-27-43(3)11-10-28(50)44(4,20-49)26(43)9-12-46(27,6)45(22,5)14-16-47/h7,21,23-40,48-58,60H,8-20H2,1-6H3
InChI Key LZTJOTPKQYCXHR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H76O19
Molecular Weight 945.10 g/mol
Exact Mass 944.49808019 g/mol
Topological Polar Surface Area (TPSA) 315.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -1.13
H-Bond Acceptor 19
H-Bond Donor 12
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] 2,10-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-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 + 0.7336 73.36%
Caco-2 - 0.8889 88.89%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8246 82.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9093 90.93%
OATP1B3 inhibitior - 0.4366 43.66%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior + 0.8380 83.80%
P-glycoprotein inhibitior + 0.7393 73.93%
P-glycoprotein substrate - 0.5255 52.55%
CYP3A4 substrate + 0.7309 73.09%
CYP2C9 substrate - 0.7973 79.73%
CYP2D6 substrate - 0.8649 86.49%
CYP3A4 inhibition - 0.9357 93.57%
CYP2C9 inhibition - 0.9347 93.47%
CYP2C19 inhibition - 0.9271 92.71%
CYP2D6 inhibition - 0.9492 94.92%
CYP1A2 inhibition - 0.9046 90.46%
CYP2C8 inhibition + 0.7046 70.46%
CYP inhibitory promiscuity - 0.9709 97.09%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6290 62.90%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9065 90.65%
Skin irritation - 0.5531 55.31%
Skin corrosion - 0.9498 94.98%
Ames mutagenesis - 0.8840 88.40%
Human Ether-a-go-go-Related Gene inhibition + 0.7450 74.50%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.9157 91.57%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity - 0.8033 80.33%
Acute Oral Toxicity (c) III 0.6947 69.47%
Estrogen receptor binding + 0.8322 83.22%
Androgen receptor binding + 0.7339 73.39%
Thyroid receptor binding - 0.5348 53.48%
Glucocorticoid receptor binding + 0.6900 69.00%
Aromatase binding + 0.6534 65.34%
PPAR gamma + 0.8072 80.72%
Honey bee toxicity - 0.6717 67.17%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5450 54.50%
Fish aquatic toxicity + 0.9206 92.06%

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 98.43% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.77% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.47% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.17% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.05% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.51% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.31% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.05% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.57% 86.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.22% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.37% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.32% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 84.18% 95.93%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.34% 96.77%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.68% 96.90%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.53% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.72% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 81.59% 92.50%
CHEMBL2581 P07339 Cathepsin D 80.58% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.49% 97.25%
CHEMBL5028 O14672 ADAM10 80.11% 97.50%

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
Eleutherococcus nodiflorus
Panax japonicus

Cross-Links

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PubChem 85263221
LOTUS LTS0234595
wikiData Q105160115