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[6-[2-[[8a-(Hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 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 854b92cb-5deb-4f23-b2b1-a341b0491936
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [6-[2-[[8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILES (Canonical) CC(=O)OCC1C(C(C(C(O1)OC2C(COC(C2O)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)CO)C)C)C)O)O)O)O
SMILES (Isomeric) CC(=O)OCC1C(C(C(C(O1)OC2C(COC(C2O)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)CO)C)C)C)O)O)O)O
InChI InChI=1S/C43H70O12/c1-23(45)51-21-27-31(47)32(48)33(49)37(53-27)55-35-26(46)20-52-36(34(35)50)54-30-12-13-40(6)28(39(30,4)5)11-14-42(8)29(40)10-9-24-25-19-38(2,3)15-17-43(25,22-44)18-16-41(24,42)7/h9,25-37,44,46-50H,10-22H2,1-8H3
InChI Key VNRAJKRWKFXCIO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H70O12
Molecular Weight 779.00 g/mol
Exact Mass 778.48672766 g/mol
Topological Polar Surface Area (TPSA) 185.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.00
H-Bond Acceptor 12
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 [6-[2-[[8a-(Hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 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 - 0.8815 88.15%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7327 73.27%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.6301 63.01%
P-glycoprotein inhibitior + 0.7553 75.53%
P-glycoprotein substrate - 0.6664 66.64%
CYP3A4 substrate + 0.7343 73.43%
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 + 0.6727 67.27%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9124 91.24%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6470 64.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3737 37.37%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.9375 93.75%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.8821 88.21%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7588 75.88%
Androgen receptor binding + 0.7094 70.94%
Thyroid receptor binding - 0.6185 61.85%
Glucocorticoid receptor binding + 0.6928 69.28%
Aromatase binding + 0.6738 67.38%
PPAR gamma + 0.7375 73.75%
Honey bee toxicity - 0.6955 69.55%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.5150 51.50%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.11% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.91% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.36% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.20% 97.25%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.85% 95.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.54% 96.77%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.22% 96.61%
CHEMBL2581 P07339 Cathepsin D 88.73% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.36% 97.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.44% 97.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.85% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 85.66% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.91% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.73% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.35% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.14% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.75% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.74% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.44% 92.62%
CHEMBL5028 O14672 ADAM10 81.10% 97.50%

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.
There are no matching plants.

Cross-Links

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PubChem 72964588
LOTUS LTS0014375
wikiData Q105289873