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2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[2-[7-hydroxy-4,4,8,10,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methoxy]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 38e86201-8b2e-4f87-9bd2-2a1af518448b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[2-[7-hydroxy-4,4,8,10,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H82O18/c1-22(2)10-9-15-47(7,66-43-40(60)37(57)34(54)27(64-43)21-61-41-38(58)35(55)32(52)25(19-49)62-41)24-13-17-46(6)23(24)11-12-28-45(5)16-14-31(44(3,4)29(45)18-30(51)48(28,46)8)65-42-39(59)36(56)33(53)26(20-50)63-42/h10,23-43,49-60H,9,11-21H2,1-8H3
InChI Key WUNAVOYUSCHXAG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H82O18
Molecular Weight 947.20 g/mol
Exact Mass 946.55011576 g/mol
Topological Polar Surface Area (TPSA) 298.00 Ų
XlogP 1.90
Atomic LogP (AlogP) -0.03
H-Bond Acceptor 18
H-Bond Donor 12
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[2-[7-hydroxy-4,4,8,10,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methoxy]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 + 0.6877 68.77%
Caco-2 - 0.9033 90.33%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7251 72.51%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8161 81.61%
OATP1B3 inhibitior + 0.8189 81.89%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.6469 64.69%
P-glycoprotein inhibitior + 0.7651 76.51%
P-glycoprotein substrate - 0.6861 68.61%
CYP3A4 substrate + 0.7233 72.33%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9502 95.02%
CYP2C9 inhibition - 0.8671 86.71%
CYP2C19 inhibition - 0.9036 90.36%
CYP2D6 inhibition - 0.9380 93.80%
CYP1A2 inhibition - 0.9057 90.57%
CYP2C8 inhibition + 0.6853 68.53%
CYP inhibitory promiscuity - 0.9413 94.13%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6474 64.74%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9049 90.49%
Skin irritation - 0.5956 59.56%
Skin corrosion - 0.9488 94.88%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8137 81.37%
Micronuclear - 0.8800 88.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8991 89.91%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.7660 76.60%
Acute Oral Toxicity (c) I 0.5677 56.77%
Estrogen receptor binding + 0.7879 78.79%
Androgen receptor binding + 0.7511 75.11%
Thyroid receptor binding - 0.5256 52.56%
Glucocorticoid receptor binding + 0.6955 69.55%
Aromatase binding + 0.6497 64.97%
PPAR gamma + 0.7768 77.68%
Honey bee toxicity - 0.5874 58.74%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9172 91.72%

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 97.88% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.95% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.40% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.92% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.79% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.64% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.87% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.11% 96.09%
CHEMBL259 P32245 Melanocortin receptor 4 87.79% 95.38%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.22% 95.50%
CHEMBL2996 Q05655 Protein kinase C delta 87.13% 97.79%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.72% 93.04%
CHEMBL226 P30542 Adenosine A1 receptor 86.45% 95.93%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 85.92% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.55% 92.94%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.27% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.85% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.71% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 82.62% 94.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.46% 96.90%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.28% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.14% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.13% 95.83%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.10% 99.17%
CHEMBL206 P03372 Estrogen receptor alpha 81.07% 97.64%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.51% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.09% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 80.03% 94.73%

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.
Luffa operculata

Cross-Links

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PubChem 162952253
LOTUS LTS0183120
wikiData Q105313159