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2-[[17-[4-(3,3-dimethyloxiran-2-yl)-4-methoxybut-2-en-2-yl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)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 b18a84e7-b618-4763-84b9-939b190f8e4a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[[17-[4-(3,3-dimethyloxiran-2-yl)-4-methoxybut-2-en-2-yl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H62O10/c1-18(14-21(44-9)31-34(4,5)47-31)19-10-13-36(7)26(19)20(39)15-24-35(6)12-11-25(40)33(2,3)30(35)22(16-37(24,36)8)45-32-29(43)28(42)27(41)23(17-38)46-32/h14,19-32,38-43H,10-13,15-17H2,1-9H3
InChI Key UWWGFPDRXDYTKI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H62O10
Molecular Weight 666.90 g/mol
Exact Mass 666.43429817 g/mol
Topological Polar Surface Area (TPSA) 162.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 2.94
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[17-[4-(3,3-dimethyloxiran-2-yl)-4-methoxybut-2-en-2-yl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)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 + 0.7672 76.72%
Caco-2 - 0.8450 84.50%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6868 68.68%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8565 85.65%
OATP1B3 inhibitior + 0.9041 90.41%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.8261 82.61%
P-glycoprotein inhibitior + 0.7263 72.63%
P-glycoprotein substrate - 0.5480 54.80%
CYP3A4 substrate + 0.7282 72.82%
CYP2C9 substrate - 0.8034 80.34%
CYP2D6 substrate - 0.8362 83.62%
CYP3A4 inhibition - 0.8970 89.70%
CYP2C9 inhibition - 0.7437 74.37%
CYP2C19 inhibition - 0.8579 85.79%
CYP2D6 inhibition - 0.9234 92.34%
CYP1A2 inhibition - 0.8558 85.58%
CYP2C8 inhibition + 0.6408 64.08%
CYP inhibitory promiscuity - 0.9197 91.97%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6561 65.61%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9175 91.75%
Skin irritation - 0.6201 62.01%
Skin corrosion - 0.9393 93.93%
Ames mutagenesis - 0.7424 74.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7300 73.00%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8711 87.11%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.6597 65.97%
Acute Oral Toxicity (c) I 0.5283 52.83%
Estrogen receptor binding + 0.6142 61.42%
Androgen receptor binding + 0.7495 74.95%
Thyroid receptor binding - 0.5475 54.75%
Glucocorticoid receptor binding + 0.5839 58.39%
Aromatase binding + 0.6807 68.07%
PPAR gamma + 0.6537 65.37%
Honey bee toxicity - 0.5642 56.42%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8825 88.25%

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 97.90% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.51% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.43% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.86% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.89% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.82% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 89.53% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.88% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.80% 95.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.36% 92.86%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.76% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.64% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.30% 95.58%
CHEMBL3837 P07711 Cathepsin L 85.28% 96.61%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.71% 96.21%
CHEMBL2996 Q05655 Protein kinase C delta 83.73% 97.79%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.65% 93.10%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.24% 82.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.11% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.07% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.33% 97.14%
CHEMBL259 P32245 Melanocortin receptor 4 81.32% 95.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.89% 100.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.53% 97.47%

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.
Panax notoginseng

Cross-Links

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PubChem 163029319
LOTUS LTS0034708
wikiData Q105280587