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2-(Hydroxymethyl)-6-[[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-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 06a6af50-6b93-4fec-ae13-0e59d7183671
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-(hydroxymethyl)-6-[[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H58O9/c1-19(2)14-20-16-42-36-17-35(18-43-36)21(29(36)34(20,7)41)8-9-24-32(5)12-11-25(31(3,4)23(32)10-13-33(24,35)6)45-30-28(40)27(39)26(38)22(15-37)44-30/h14,20-30,37-41H,8-13,15-18H2,1-7H3
InChI Key DCOOWUBBBCIBGY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H58O9
Molecular Weight 634.80 g/mol
Exact Mass 634.40808342 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 3.54
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(Hydroxymethyl)-6-[[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-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 + 0.6915 69.15%
Caco-2 - 0.8426 84.26%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7917 79.17%
OATP2B1 inhibitior - 0.8608 86.08%
OATP1B1 inhibitior + 0.8402 84.02%
OATP1B3 inhibitior + 0.8498 84.98%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.6375 63.75%
P-glycoprotein inhibitior + 0.7505 75.05%
P-glycoprotein substrate - 0.6693 66.93%
CYP3A4 substrate + 0.7351 73.51%
CYP2C9 substrate - 0.7915 79.15%
CYP2D6 substrate - 0.8348 83.48%
CYP3A4 inhibition - 0.9458 94.58%
CYP2C9 inhibition - 0.8562 85.62%
CYP2C19 inhibition - 0.8858 88.58%
CYP2D6 inhibition - 0.9272 92.72%
CYP1A2 inhibition - 0.8798 87.98%
CYP2C8 inhibition + 0.6474 64.74%
CYP inhibitory promiscuity - 0.8626 86.26%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5851 58.51%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9204 92.04%
Skin irritation - 0.6285 62.85%
Skin corrosion - 0.9460 94.60%
Ames mutagenesis - 0.6354 63.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8288 82.88%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.9074 90.74%
skin sensitisation - 0.9034 90.34%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.7552 75.52%
Acute Oral Toxicity (c) I 0.4680 46.80%
Estrogen receptor binding + 0.5547 55.47%
Androgen receptor binding + 0.7515 75.15%
Thyroid receptor binding - 0.5822 58.22%
Glucocorticoid receptor binding + 0.6455 64.55%
Aromatase binding + 0.6718 67.18%
PPAR gamma + 0.6356 63.56%
Honey bee toxicity - 0.5867 58.67%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9531 95.31%

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 96.16% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.73% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.49% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.75% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.41% 100.00%
CHEMBL2581 P07339 Cathepsin D 88.85% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 87.42% 95.93%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 87.27% 100.00%
CHEMBL325 Q13547 Histone deacetylase 1 86.98% 95.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.65% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.36% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.99% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.73% 92.94%
CHEMBL3524 P56524 Histone deacetylase 4 83.46% 92.97%
CHEMBL1937 Q92769 Histone deacetylase 2 82.92% 94.75%
CHEMBL237 P41145 Kappa opioid receptor 82.84% 98.10%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.70% 97.14%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.39% 89.05%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.31% 96.21%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.69% 97.28%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.53% 92.62%
CHEMBL3589 P55263 Adenosine kinase 81.43% 98.05%
CHEMBL221 P23219 Cyclooxygenase-1 81.24% 90.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.75% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.42% 91.24%

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 73037214
LOTUS LTS0005064
wikiData Q104975747