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[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-formyl-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,12a-pentamethyl-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 5b26ca67-08a5-41d5-90c9-80389a2a91ca
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-formyl-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,12a-pentamethyl-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(CO)C=O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
SMILES (Isomeric) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(CO)C=O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
InChI InChI=1S/C36H56O11/c1-19-8-13-35(30(44)47-29-27(43)26(42)25(41)21(16-37)46-29)15-14-32(3)20(28(35)34(19,5)45)6-7-22-31(2)11-10-24(40)36(17-38,18-39)23(31)9-12-33(22,32)4/h6,17,19,21-29,37,39-43,45H,7-16,18H2,1-5H3
InChI Key AICGCBJPMGYFDV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H56O11
Molecular Weight 664.80 g/mol
Exact Mass 664.38226260 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 1.61
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-formyl-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,12a-pentamethyl-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 + 0.7437 74.37%
Caco-2 - 0.8553 85.53%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8455 84.55%
OATP2B1 inhibitior - 0.5832 58.32%
OATP1B1 inhibitior + 0.8215 82.15%
OATP1B3 inhibitior - 0.2815 28.15%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.5548 55.48%
BSEP inhibitior - 0.4758 47.58%
P-glycoprotein inhibitior + 0.6972 69.72%
P-glycoprotein substrate - 0.6159 61.59%
CYP3A4 substrate + 0.7119 71.19%
CYP2C9 substrate - 0.7928 79.28%
CYP2D6 substrate - 0.8521 85.21%
CYP3A4 inhibition - 0.7914 79.14%
CYP2C9 inhibition - 0.9133 91.33%
CYP2C19 inhibition - 0.9048 90.48%
CYP2D6 inhibition - 0.9487 94.87%
CYP1A2 inhibition - 0.8428 84.28%
CYP2C8 inhibition + 0.6752 67.52%
CYP inhibitory promiscuity - 0.9683 96.83%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6912 69.12%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9227 92.27%
Skin irritation - 0.5389 53.89%
Skin corrosion - 0.9479 94.79%
Ames mutagenesis - 0.7170 71.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7075 70.75%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.9246 92.46%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.8865 88.65%
Acute Oral Toxicity (c) III 0.7277 72.77%
Estrogen receptor binding + 0.6870 68.70%
Androgen receptor binding + 0.7480 74.80%
Thyroid receptor binding - 0.5479 54.79%
Glucocorticoid receptor binding + 0.7041 70.41%
Aromatase binding + 0.6457 64.57%
PPAR gamma + 0.6625 66.25%
Honey bee toxicity - 0.7594 75.94%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9525 95.25%

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 95.64% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.45% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.09% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.80% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.66% 97.09%
CHEMBL4072 P07858 Cathepsin B 91.03% 93.67%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.69% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.45% 96.77%
CHEMBL226 P30542 Adenosine A1 receptor 86.88% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.77% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.66% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.40% 97.36%
CHEMBL5255 O00206 Toll-like receptor 4 83.63% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.10% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.06% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.28% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.27% 91.07%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.75% 93.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.74% 96.90%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.58% 99.17%

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 rotunda

Cross-Links

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PubChem 85143462
LOTUS LTS0058042
wikiData Q104912627