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[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1S,2R,3S,4S,5R,9S,10S,13R,14S)-2,3,13-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-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 39497a6a-16a4-4af4-b061-5bfb77abc4d7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1S,2R,3S,4S,5R,9S,10S,13R,14S)-2,3,13-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H52O16/c1-29-5-3-6-30(2,24(29)22(41)25(42)31-8-13(9-33)32(44,12-31)7-4-16(29)31)28(43)48-27-23(20(39)18(37)15(11-35)46-27)47-26-21(40)19(38)17(36)14(10-34)45-26/h13-27,33-42,44H,3-12H2,1-2H3/t13-,14+,15+,16-,17+,18+,19-,20-,21+,22-,23+,24-,25-,26-,27-,29-,30+,31-,32+/m0/s1
InChI Key YOTRDVISFUJMJN-RTJNKRPPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H52O16
Molecular Weight 692.70 g/mol
Exact Mass 692.32553557 g/mol
Topological Polar Surface Area (TPSA) 277.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -3.77
H-Bond Acceptor 16
H-Bond Donor 11
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1S,2R,3S,4S,5R,9S,10S,13R,14S)-2,3,13-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5000 50.00%
Caco-2 - 0.8824 88.24%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.6736 67.36%
OATP2B1 inhibitior - 0.7246 72.46%
OATP1B1 inhibitior + 0.8472 84.72%
OATP1B3 inhibitior + 0.9356 93.56%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7034 70.34%
BSEP inhibitior - 0.7537 75.37%
P-glycoprotein inhibitior + 0.6069 60.69%
P-glycoprotein substrate - 0.7063 70.63%
CYP3A4 substrate + 0.6913 69.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8574 85.74%
CYP3A4 inhibition - 0.9487 94.87%
CYP2C9 inhibition - 0.9128 91.28%
CYP2C19 inhibition - 0.8622 86.22%
CYP2D6 inhibition - 0.9553 95.53%
CYP1A2 inhibition - 0.9028 90.28%
CYP2C8 inhibition + 0.4434 44.34%
CYP inhibitory promiscuity - 0.9783 97.83%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7141 71.41%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9215 92.15%
Skin irritation - 0.6853 68.53%
Skin corrosion - 0.9499 94.99%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7736 77.36%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.7726 77.26%
skin sensitisation - 0.9375 93.75%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.7925 79.25%
Acute Oral Toxicity (c) I 0.5844 58.44%
Estrogen receptor binding + 0.7437 74.37%
Androgen receptor binding + 0.6848 68.48%
Thyroid receptor binding - 0.6053 60.53%
Glucocorticoid receptor binding - 0.4633 46.33%
Aromatase binding + 0.6671 66.71%
PPAR gamma + 0.6148 61.48%
Honey bee toxicity - 0.7973 79.73%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.8119 81.19%

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 98.81% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.57% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.07% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.82% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.01% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 91.30% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 89.28% 92.50%
CHEMBL2581 P07339 Cathepsin D 89.16% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.74% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.74% 89.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.50% 96.21%
CHEMBL226 P30542 Adenosine A1 receptor 85.36% 95.93%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.88% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.74% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.95% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.75% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.67% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.07% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.54% 92.62%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163194850
LOTUS LTS0074715
wikiData Q105351524