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(2S,3R,4S,5R)-2-[[(1R,2R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R)-2-hydroxy-21-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol

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 b7a4d2a5-b0e5-4269-93d6-fca18c24eaf9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,3R,4S,5R)-2-[[(1R,2R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R)-2-hydroxy-21-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H56O9/c1-18-14-34(29(4,5)40)17-42-35(44-34)25(18)30(6)12-13-33-16-32(33)11-10-22(43-26-24(38)23(37)19(36)15-41-26)28(2,3)20(32)8-9-21(33)31(30,7)27(35)39/h18-27,36-40H,8-17H2,1-7H3/t18-,19-,20+,21-,22+,23+,24-,25-,26+,27-,30-,31-,32-,33+,34-,35-/m1/s1
InChI Key ONGQZGJDTPJPGP-SYUBYSSYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H56O9
Molecular Weight 620.80 g/mol
Exact Mass 620.39243336 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.12
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5R)-2-[[(1R,2R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R)-2-hydroxy-21-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6673 66.73%
Caco-2 - 0.8311 83.11%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6311 63.11%
OATP2B1 inhibitior - 0.5802 58.02%
OATP1B1 inhibitior + 0.8602 86.02%
OATP1B3 inhibitior + 0.9375 93.75%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.8165 81.65%
P-glycoprotein inhibitior + 0.6922 69.22%
P-glycoprotein substrate + 0.5219 52.19%
CYP3A4 substrate + 0.7158 71.58%
CYP2C9 substrate - 0.8018 80.18%
CYP2D6 substrate - 0.8266 82.66%
CYP3A4 inhibition - 0.9399 93.99%
CYP2C9 inhibition - 0.8171 81.71%
CYP2C19 inhibition - 0.8255 82.55%
CYP2D6 inhibition - 0.9409 94.09%
CYP1A2 inhibition - 0.8814 88.14%
CYP2C8 inhibition + 0.7214 72.14%
CYP inhibitory promiscuity - 0.9676 96.76%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6045 60.45%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9139 91.39%
Skin irritation - 0.7188 71.88%
Skin corrosion - 0.9396 93.96%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6918 69.18%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8921 89.21%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.5881 58.81%
Acute Oral Toxicity (c) I 0.5609 56.09%
Estrogen receptor binding - 0.5394 53.94%
Androgen receptor binding + 0.7512 75.12%
Thyroid receptor binding - 0.5514 55.14%
Glucocorticoid receptor binding + 0.5634 56.34%
Aromatase binding + 0.6667 66.67%
PPAR gamma + 0.6200 62.00%
Honey bee toxicity - 0.6957 69.57%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8917 89.17%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.88% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.77% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.30% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.84% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.75% 96.77%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 91.47% 94.78%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.77% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.37% 85.14%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.35% 92.88%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 89.96% 83.57%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.70% 97.09%
CHEMBL325 Q13547 Histone deacetylase 1 88.31% 95.92%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 88.07% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.78% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.95% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.59% 89.00%
CHEMBL2581 P07339 Cathepsin D 85.56% 98.95%
CHEMBL206 P03372 Estrogen receptor alpha 85.53% 97.64%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.20% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.10% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.53% 91.03%
CHEMBL259 P32245 Melanocortin receptor 4 83.36% 95.38%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.11% 95.71%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.60% 97.53%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.12% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 81.06% 97.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.92% 86.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.84% 89.50%

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.
Actaea racemosa

Cross-Links

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PubChem 162843744
LOTUS LTS0108790
wikiData Q105194674