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(1R,4S,5R,8R,10S,13S,14R,19S,20S)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosa-15,17-dien-22-one

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 8ef6034a-11c6-4b42-bd44-1a5df7dd35ba
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name (1R,4S,5R,8R,10S,13S,14R,19S,20S)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosa-15,17-dien-22-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H64O13/c1-20-26(44)28(46)30(48)33(51-20)54-31-29(47)27(45)22(19-43)52-34(31)53-25-12-13-37(4)23(36(25,2)3)11-14-39(6)24(37)10-9-21-32-41(8,50)40(7)16-18-42(32,35(49)55-40)17-15-38(21,39)5/h9-10,20,22-31,33-34,43-48,50H,11-19H2,1-8H3/t20-,22+,23-,24+,25-,26-,27+,28+,29-,30+,31+,33-,34-,37-,38+,39+,40-,41-,42+/m0/s1
InChI Key HUXPVJXIFQCKMO-ZUECFNIHSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C42H64O13
Molecular Weight 776.90 g/mol
Exact Mass 776.43469209 g/mol
Topological Polar Surface Area (TPSA) 205.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.40
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,4S,5R,8R,10S,13S,14R,19S,20S)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosa-15,17-dien-22-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8210 82.10%
Caco-2 - 0.8740 87.40%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8817 88.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8025 80.25%
OATP1B3 inhibitior - 0.5767 57.67%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5526 55.26%
BSEP inhibitior - 0.4603 46.03%
P-glycoprotein inhibitior + 0.7600 76.00%
P-glycoprotein substrate - 0.5805 58.05%
CYP3A4 substrate + 0.7343 73.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8686 86.86%
CYP3A4 inhibition - 0.9299 92.99%
CYP2C9 inhibition - 0.8494 84.94%
CYP2C19 inhibition - 0.9071 90.71%
CYP2D6 inhibition - 0.9413 94.13%
CYP1A2 inhibition - 0.8344 83.44%
CYP2C8 inhibition + 0.6527 65.27%
CYP inhibitory promiscuity - 0.9187 91.87%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6503 65.03%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9133 91.33%
Skin irritation - 0.5939 59.39%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.7870 78.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4365 43.65%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6302 63.02%
skin sensitisation - 0.8962 89.62%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.7091 70.91%
Acute Oral Toxicity (c) III 0.7830 78.30%
Estrogen receptor binding + 0.7431 74.31%
Androgen receptor binding + 0.7483 74.83%
Thyroid receptor binding - 0.5749 57.49%
Glucocorticoid receptor binding + 0.6920 69.20%
Aromatase binding + 0.6655 66.55%
PPAR gamma + 0.7609 76.09%
Honey bee toxicity - 0.6676 66.76%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5050 50.50%
Fish aquatic toxicity + 0.9684 96.84%

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 99.16% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.25% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.41% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.25% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.40% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.92% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.78% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.51% 97.36%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.00% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 88.33% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.03% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.69% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.47% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 82.18% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.70% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.60% 92.94%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.43% 96.61%

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 kaushue

Cross-Links

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PubChem 21593970
LOTUS LTS0059039
wikiData Q105034111