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2-[[2-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-8-(hydroxymethyl)-8-(5-hydroxy-4-methylpent-3-enyl)-1,4a,10a,10b-tetramethyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-1-yl]methoxy]-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 f9cb6aa1-07f0-4c60-acae-25361791928e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[[2-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-8-(hydroxymethyl)-8-(5-hydroxy-4-methylpent-3-enyl)-1,4a,10a,10b-tetramethyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H80O19/c1-23(17-48)7-6-12-47(21-51)16-15-45(4)24(39(47)60)8-9-29-43(2)13-11-30(65-42-38(31(53)25(52)20-61-42)66-41-37(59)35(57)33(55)27(19-50)64-41)44(3,28(43)10-14-46(29,45)5)22-62-40-36(58)34(56)32(54)26(18-49)63-40/h7,24-42,48-60H,6,8-22H2,1-5H3
InChI Key UQFAWSBKKSPFNZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H80O19
Molecular Weight 949.10 g/mol
Exact Mass 948.52938032 g/mol
Topological Polar Surface Area (TPSA) 318.00 Ų
XlogP 0.70
Atomic LogP (AlogP) -1.44
H-Bond Acceptor 19
H-Bond Donor 13
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[2-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-8-(hydroxymethyl)-8-(5-hydroxy-4-methylpent-3-enyl)-1,4a,10a,10b-tetramethyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-1-yl]methoxy]-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 + 0.5547 55.47%
Caco-2 - 0.8886 88.86%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6950 69.50%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8416 84.16%
OATP1B3 inhibitior - 0.2178 21.78%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.7968 79.68%
P-glycoprotein inhibitior + 0.7565 75.65%
P-glycoprotein substrate + 0.5151 51.51%
CYP3A4 substrate + 0.7504 75.04%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9412 94.12%
CYP2C9 inhibition - 0.9233 92.33%
CYP2C19 inhibition - 0.8996 89.96%
CYP2D6 inhibition - 0.9486 94.86%
CYP1A2 inhibition - 0.8938 89.38%
CYP2C8 inhibition + 0.7207 72.07%
CYP inhibitory promiscuity - 0.9632 96.32%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6667 66.67%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9064 90.64%
Skin irritation - 0.6088 60.88%
Skin corrosion - 0.9544 95.44%
Ames mutagenesis - 0.6170 61.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7954 79.54%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.7664 76.64%
skin sensitisation - 0.9136 91.36%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity - 0.8093 80.93%
Acute Oral Toxicity (c) III 0.4404 44.04%
Estrogen receptor binding + 0.7642 76.42%
Androgen receptor binding + 0.7451 74.51%
Thyroid receptor binding - 0.5855 58.55%
Glucocorticoid receptor binding + 0.6263 62.63%
Aromatase binding + 0.6462 64.62%
PPAR gamma + 0.7473 74.73%
Honey bee toxicity - 0.6143 61.43%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8762 87.62%

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 97.05% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.30% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.17% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.07% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.91% 95.89%
CHEMBL233 P35372 Mu opioid receptor 89.08% 97.93%
CHEMBL3589 P55263 Adenosine kinase 88.23% 98.05%
CHEMBL1937 Q92769 Histone deacetylase 2 88.23% 94.75%
CHEMBL226 P30542 Adenosine A1 receptor 87.58% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.12% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.11% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.09% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.86% 92.62%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.58% 92.86%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.72% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.82% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.04% 92.94%
CHEMBL2581 P07339 Cathepsin D 82.80% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.20% 96.61%
CHEMBL5555 O00767 Acyl-CoA desaturase 82.09% 97.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.90% 95.71%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.70% 95.83%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 81.57% 96.67%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.50% 95.58%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.47% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.44% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.54% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.15% 100.00%

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.
Impatiens balsamina

Cross-Links

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PubChem 162979895
LOTUS LTS0135527
wikiData Q105277211