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[10-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] acetate

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 e1863cee-3355-4a25-a64a-7e7476ff3c95
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [10-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H88O23/c1-23(58)71-34-17-53(8)24(25-15-49(2,3)16-32(60)54(25,34)22-57)9-10-31-51(6)13-12-33(50(4,5)30(51)11-14-52(31,53)7)75-47-43(77-46-42(68)39(65)36(62)27(18-55)72-46)38(64)29(21-70-47)74-48-44(40(66)37(63)28(19-56)73-48)76-45-41(67)35(61)26(59)20-69-45/h9,25-48,55-57,59-68H,10-22H2,1-8H3
InChI Key JKSHSWIFXSFAEK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H88O23
Molecular Weight 1105.30 g/mol
Exact Mass 1104.57163905 g/mol
Topological Polar Surface Area (TPSA) 363.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -1.77
H-Bond Acceptor 23
H-Bond Donor 13
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [10-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7891 78.91%
Caco-2 - 0.8828 88.28%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7225 72.25%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.8671 86.71%
P-glycoprotein inhibitior + 0.7477 74.77%
P-glycoprotein substrate - 0.5841 58.41%
CYP3A4 substrate + 0.7433 74.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8827 88.27%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.9101 91.01%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.7327 73.27%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9013 90.13%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7470 74.70%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.9000 90.00%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.7861 78.61%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.8127 81.27%
Androgen receptor binding + 0.7475 74.75%
Thyroid receptor binding + 0.5428 54.28%
Glucocorticoid receptor binding + 0.7512 75.12%
Aromatase binding + 0.6491 64.91%
PPAR gamma + 0.8097 80.97%
Honey bee toxicity - 0.6272 62.72%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5450 54.50%
Fish aquatic toxicity + 0.9411 94.11%

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 98.26% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.42% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.22% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.81% 96.21%
CHEMBL2581 P07339 Cathepsin D 91.58% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.74% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.71% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.10% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.63% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.40% 94.33%
CHEMBL221 P23219 Cyclooxygenase-1 85.54% 90.17%
CHEMBL5028 O14672 ADAM10 84.85% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.46% 94.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.42% 97.28%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.85% 91.24%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.50% 91.07%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.95% 95.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.72% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.05% 86.33%

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 163075856
LOTUS LTS0013590
wikiData Q105130508