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[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-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 f02571fe-b506-454a-bbf5-a0ec107d95f5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C4CCC5=C(C4(CCC3C2(C)C)C)CCC6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)O)O)OC8C(C(C(C(O8)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CCC3(C4CCC5=C(C4(CCC3C2(C)C)C)CCC6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)O)O)OC8C(C(C(C(O8)CO)O)O)O
InChI InChI=1S/C47H76O17/c1-21-38(63-40-35(55)32(52)30(50)25(19-48)60-40)34(54)37(57)39(59-21)62-29-12-14-46(7)27(44(29,4)5)11-13-45(6)23-10-15-47(17-16-43(2,3)18-24(47)22(23)8-9-28(45)46)42(58)64-41-36(56)33(53)31(51)26(20-49)61-41/h21,24-41,48-57H,8-20H2,1-7H3
InChI Key YPPPMHOMHQSMCE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H76O17
Molecular Weight 913.10 g/mol
Exact Mass 912.50825095 g/mol
Topological Polar Surface Area (TPSA) 275.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 0.92
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-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 + 0.7499 74.99%
Caco-2 - 0.8864 88.64%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8758 87.58%
OATP2B1 inhibitior - 0.8784 87.84%
OATP1B1 inhibitior + 0.7762 77.62%
OATP1B3 inhibitior - 0.5977 59.77%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.7407 74.07%
P-glycoprotein inhibitior + 0.7509 75.09%
P-glycoprotein substrate - 0.7392 73.92%
CYP3A4 substrate + 0.7187 71.87%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9589 95.89%
CYP2C9 inhibition - 0.8763 87.63%
CYP2C19 inhibition - 0.9003 90.03%
CYP2D6 inhibition - 0.9427 94.27%
CYP1A2 inhibition - 0.8671 86.71%
CYP2C8 inhibition + 0.5822 58.22%
CYP inhibitory promiscuity - 0.9423 94.23%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6313 63.13%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9058 90.58%
Skin irritation - 0.6520 65.20%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7341 73.41%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8771 87.71%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.9048 90.48%
Acute Oral Toxicity (c) III 0.7822 78.22%
Estrogen receptor binding + 0.7772 77.72%
Androgen receptor binding + 0.7280 72.80%
Thyroid receptor binding - 0.5528 55.28%
Glucocorticoid receptor binding + 0.7130 71.30%
Aromatase binding + 0.6374 63.74%
PPAR gamma + 0.7592 75.92%
Honey bee toxicity - 0.6577 65.77%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5555 55.55%
Fish aquatic toxicity + 0.9603 96.03%

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 97.50% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.38% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 93.40% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.09% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.85% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.96% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.78% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.61% 100.00%
CHEMBL2581 P07339 Cathepsin D 86.08% 98.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.72% 91.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.37% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.33% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.24% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.41% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 81.15% 92.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.51% 95.83%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.29% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.11% 95.89%

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.
Uncaria tomentosa

Cross-Links

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PubChem 73314340
LOTUS LTS0089559
wikiData Q105351764