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[4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 9-formyl-1,10-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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 c5557bea-4cb2-4e44-be1f-1b1880ddcfe4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 9-formyl-1,10-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C=O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)O
SMILES (Isomeric) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C=O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)O
InChI InChI=1S/C41H64O14/c1-20-9-14-41(35(50)55-34-31(27(46)22(44)18-52-34)54-33-30(49)29(48)28(47)23(17-42)53-33)16-15-38(4)21(32(41)40(20,6)51)7-8-25-36(2)12-11-26(45)37(3,19-43)24(36)10-13-39(25,38)5/h7,19-20,22-34,42,44-49,51H,8-18H2,1-6H3
InChI Key LYUGIHMARNNZED-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H64O14
Molecular Weight 780.90 g/mol
Exact Mass 780.42960671 g/mol
Topological Polar Surface Area (TPSA) 233.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 1.11
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 9-formyl-1,10-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6935 69.35%
Caco-2 - 0.8785 87.85%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8439 84.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8101 81.01%
OATP1B3 inhibitior - 0.3315 33.15%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5298 52.98%
BSEP inhibitior + 0.7073 70.73%
P-glycoprotein inhibitior + 0.7521 75.21%
P-glycoprotein substrate - 0.5311 53.11%
CYP3A4 substrate + 0.7318 73.18%
CYP2C9 substrate - 0.7974 79.74%
CYP2D6 substrate - 0.8635 86.35%
CYP3A4 inhibition - 0.8440 84.40%
CYP2C9 inhibition - 0.9283 92.83%
CYP2C19 inhibition - 0.9358 93.58%
CYP2D6 inhibition - 0.9547 95.47%
CYP1A2 inhibition - 0.9059 90.59%
CYP2C8 inhibition + 0.6644 66.44%
CYP inhibitory promiscuity - 0.9773 97.73%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6071 60.71%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9125 91.25%
Skin irritation - 0.5279 52.79%
Skin corrosion - 0.9458 94.58%
Ames mutagenesis - 0.6170 61.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7077 70.77%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.9251 92.51%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.9244 92.44%
Acute Oral Toxicity (c) III 0.7253 72.53%
Estrogen receptor binding + 0.7356 73.56%
Androgen receptor binding + 0.7441 74.41%
Thyroid receptor binding - 0.6013 60.13%
Glucocorticoid receptor binding + 0.6808 68.08%
Aromatase binding + 0.6197 61.97%
PPAR gamma + 0.7311 73.11%
Honey bee toxicity - 0.6920 69.20%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6455 64.55%
Fish aquatic toxicity + 0.9440 94.40%

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 97.54% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.15% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 95.03% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.73% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.18% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.00% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.37% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.36% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.31% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.16% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.67% 94.45%
CHEMBL5028 O14672 ADAM10 84.97% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 84.97% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.37% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.27% 95.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.75% 86.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.34% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.32% 91.07%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.95% 94.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.95% 96.90%

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.
Ilex pubescens

Cross-Links

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PubChem 163007210
LOTUS LTS0055840
wikiData Q105159585