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(1R,2R,4R,5S,6R,10S,11R,15S,17R,18S,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-8-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 a02ab673-9f02-42cf-b6f2-7ffeeee2b24b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name (1R,2R,4R,5S,6R,10S,11R,15S,17R,18S,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-8-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H58O10/c1-17(2)20-13-25(40)45-31-34(6)12-11-18-19(35(34,7)15-24(39)36(20,31)8)9-10-23-32(3,4)29(21(38)14-33(18,23)5)46-30-28(43)27(42)26(41)22(16-37)44-30/h11,17,19-24,26-31,37-39,41-43H,9-10,12-16H2,1-8H3/t19-,20+,21+,22+,23+,24+,26+,27-,28+,29+,30-,31-,33+,34-,35+,36-/m0/s1
InChI Key LZBTXWQJIPJEOU-HUJBBWHYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H58O10
Molecular Weight 650.80 g/mol
Exact Mass 650.40299804 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.70
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2R,4R,5S,6R,10S,11R,15S,17R,18S,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-8-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8519 85.19%
Caco-2 - 0.8588 85.88%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8632 86.32%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8416 84.16%
OATP1B3 inhibitior - 0.5253 52.53%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior - 0.8330 83.30%
P-glycoprotein inhibitior + 0.7103 71.03%
P-glycoprotein substrate + 0.5288 52.88%
CYP3A4 substrate + 0.6890 68.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8877 88.77%
CYP3A4 inhibition - 0.8812 88.12%
CYP2C9 inhibition - 0.8589 85.89%
CYP2C19 inhibition - 0.9177 91.77%
CYP2D6 inhibition - 0.9415 94.15%
CYP1A2 inhibition - 0.8706 87.06%
CYP2C8 inhibition + 0.5691 56.91%
CYP inhibitory promiscuity - 0.9515 95.15%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6405 64.05%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9221 92.21%
Skin irritation - 0.5441 54.41%
Skin corrosion - 0.9479 94.79%
Ames mutagenesis - 0.6134 61.34%
Human Ether-a-go-go-Related Gene inhibition + 0.7290 72.90%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.8946 89.46%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6750 67.50%
Nephrotoxicity - 0.6611 66.11%
Acute Oral Toxicity (c) III 0.7787 77.87%
Estrogen receptor binding + 0.6409 64.09%
Androgen receptor binding + 0.7334 73.34%
Thyroid receptor binding - 0.5305 53.05%
Glucocorticoid receptor binding + 0.6263 62.63%
Aromatase binding + 0.6633 66.33%
PPAR gamma + 0.6537 65.37%
Honey bee toxicity - 0.7021 70.21%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9532 95.32%

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
CHEMBL2581 P07339 Cathepsin D 97.84% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.79% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.19% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 96.58% 97.79%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.32% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.32% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.32% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.67% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.12% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.78% 97.25%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 87.69% 95.83%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.21% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.05% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.91% 94.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.24% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.16% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.85% 96.21%
CHEMBL3401 O75469 Pregnane X receptor 85.70% 94.73%
CHEMBL5255 O00206 Toll-like receptor 4 85.07% 92.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.44% 95.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.09% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.25% 97.14%
CHEMBL1977 P11473 Vitamin D receptor 81.63% 99.43%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.35% 89.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.54% 91.03%

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 163064145
LOTUS LTS0228651
wikiData Q105159757