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[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,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 4484912c-902f-4dbb-afdb-7b9ec304aee5
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] 5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(CO6)O)O)O)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
SMILES (Isomeric) CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(CO6)O)O)O)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
InChI InChI=1S/C41H66O14/c1-36(2)13-14-41(35(51)55-34-32(50)30(48)29(47)23(17-42)53-34)21(15-36)20-7-8-25-37(3)11-10-27(54-33-31(49)28(46)22(44)18-52-33)38(4,19-43)24(37)9-12-39(25,5)40(20,6)16-26(41)45/h7,21-34,42-50H,8-19H2,1-6H3
InChI Key MHHOHRSBRJTKTF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H66O14
Molecular Weight 783.00 g/mol
Exact Mass 782.44525677 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 0.90
H-Bond Acceptor 14
H-Bond Donor 9
Rotatable Bonds 6

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] 5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,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 + 0.7891 78.91%
Caco-2 - 0.8812 88.12%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7344 73.44%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior - 0.4587 45.87%
P-glycoprotein inhibitior + 0.7455 74.55%
P-glycoprotein substrate - 0.6314 63.14%
CYP3A4 substrate + 0.7283 72.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
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 + 0.6472 64.72%
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 - 0.9112 91.12%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7198 71.98%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.7925 79.25%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7118 71.18%
Androgen receptor binding + 0.7337 73.37%
Thyroid receptor binding - 0.5905 59.05%
Glucocorticoid receptor binding + 0.6476 64.76%
Aromatase binding + 0.6205 62.05%
PPAR gamma + 0.7155 71.55%
Honey bee toxicity - 0.7443 74.43%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6550 65.50%
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 96.77% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.74% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.40% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.91% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.23% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.01% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.69% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.61% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.19% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.83% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.27% 91.07%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.68% 86.92%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.13% 96.77%
CHEMBL5028 O14672 ADAM10 82.03% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 81.63% 92.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.49% 97.36%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.38% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.15% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.11% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.45% 92.62%

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.
Caulophyllum thalictroides

Cross-Links

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PubChem 56660246
LOTUS LTS0250836
wikiData Q105163813