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[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4R,5R,9S,10S,13S)-5,9-dimethyl-14-methylidene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[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 f2c044fc-fa64-4b43-bb8e-dd432ee86f59
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides > Steviol glycosides
IUPAC Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4R,5R,9S,10S,13S)-5,9-dimethyl-14-methylidene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(41)44-26-24(39)22(37)20(35)16(12-33)42-26)19(31)6-10-32(15,14-31)45-27-25(40)23(38)21(36)17(13-34)43-27/h16-27,33-40H,1,4-14H2,2-3H3/t16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1
InChI Key YWPVROCHNBYFTP-CTBRMNMQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H50O13
Molecular Weight 642.70 g/mol
Exact Mass 642.32514165 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -0.76
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 6

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,4R,5R,9S,10S,13S)-5,9-dimethyl-14-methylidene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[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 + 0.6491 64.91%
Caco-2 - 0.8711 87.11%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7587 75.87%
OATP2B1 inhibitior - 0.5818 58.18%
OATP1B1 inhibitior + 0.8347 83.47%
OATP1B3 inhibitior + 0.8889 88.89%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7596 75.96%
BSEP inhibitior - 0.9009 90.09%
P-glycoprotein inhibitior + 0.6377 63.77%
P-glycoprotein substrate - 0.7856 78.56%
CYP3A4 substrate + 0.6780 67.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8539 85.39%
CYP3A4 inhibition - 0.9600 96.00%
CYP2C9 inhibition - 0.8814 88.14%
CYP2C19 inhibition - 0.8658 86.58%
CYP2D6 inhibition - 0.9361 93.61%
CYP1A2 inhibition - 0.8532 85.32%
CYP2C8 inhibition - 0.6120 61.20%
CYP inhibitory promiscuity - 0.9271 92.71%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7066 70.66%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9167 91.67%
Skin irritation - 0.6009 60.09%
Skin corrosion - 0.9406 94.06%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7158 71.58%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.8852 88.52%
skin sensitisation - 0.8974 89.74%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.7320 73.20%
Acute Oral Toxicity (c) I 0.4494 44.94%
Estrogen receptor binding + 0.6733 67.33%
Androgen receptor binding + 0.7046 70.46%
Thyroid receptor binding - 0.5317 53.17%
Glucocorticoid receptor binding + 0.5461 54.61%
Aromatase binding + 0.6447 64.47%
PPAR gamma + 0.5595 55.95%
Honey bee toxicity - 0.7840 78.40%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7550 75.50%
Fish aquatic toxicity + 0.9769 97.69%

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 96.96% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.09% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.77% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.75% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.71% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.61% 97.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.16% 91.24%
CHEMBL237 P41145 Kappa opioid receptor 89.47% 98.10%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.25% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.73% 96.77%
CHEMBL5255 O00206 Toll-like receptor 4 85.44% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 85.42% 91.19%
CHEMBL4040 P28482 MAP kinase ERK2 85.24% 83.82%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.97% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.92% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.55% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.51% 95.89%
CHEMBL2581 P07339 Cathepsin D 81.94% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.49% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.08% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.86% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.67% 91.07%

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.
Rubus chingii

Cross-Links

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PubChem 163094263
LOTUS LTS0178195
wikiData Q105367024