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[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,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 b2b4d611-4bf3-4cbc-ab1c-e06f79b754b2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H64O13/c1-35(2)23-10-15-38(5)24(36(23,3)14-11-25(35)52-32-29(46)26(43)21(42)19-50-32)9-8-20-31-39(6,49)12-7-13-40(31,17-16-37(20,38)4)34(48)53-33-30(47)28(45)27(44)22(18-41)51-33/h8,21-33,41-47,49H,7,9-19H2,1-6H3/t21-,22+,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,36-,37+,38+,39+,40-/m0/s1
InChI Key NHWWFKVFYNAGJV-JADVBRGCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H64O13
Molecular Weight 752.90 g/mol
Exact Mass 752.43469209 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 1.68
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,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 + 0.7891 78.91%
Caco-2 - 0.8723 87.23%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7486 74.86%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior - 0.5558 55.58%
P-glycoprotein inhibitior + 0.7311 73.11%
P-glycoprotein substrate - 0.6816 68.16%
CYP3A4 substrate + 0.7348 73.48%
CYP2C9 substrate - 0.7973 79.73%
CYP2D6 substrate - 0.8649 86.49%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.9101 91.01%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.6472 64.72%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9120 91.20%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6947 69.47%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.9410 94.10%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.6758 67.58%
Androgen receptor binding + 0.7295 72.95%
Thyroid receptor binding - 0.5891 58.91%
Glucocorticoid receptor binding + 0.6156 61.56%
Aromatase binding + 0.6178 61.78%
PPAR gamma + 0.6835 68.35%
Honey bee toxicity - 0.7718 77.18%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6005 60.05%
Fish aquatic toxicity + 0.9411 94.11%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.41% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.19% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.61% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.31% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.40% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 88.46% 92.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.61% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.20% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.42% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.25% 95.83%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.28% 92.94%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.21% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.17% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.85% 91.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.71% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.29% 95.50%
CHEMBL5028 O14672 ADAM10 81.25% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.08% 94.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.45% 86.92%

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.
Ilex cornuta

Cross-Links

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PubChem 162871198
LOTUS LTS0201584
wikiData Q105179629