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[3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 1,10-dihydroxy-9-(hydroxymethyl)-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 ad50fd6f-c448-4713-82ee-0c635e31fc41
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 1,10-dihydroxy-9-(hydroxymethyl)-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)CO)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O
SMILES (Isomeric) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O
InChI InChI=1S/C42H68O15/c1-20-9-14-42(36(52)57-35-32(51)30(49)28(47)23(56-35)18-54-34-31(50)29(48)27(46)22(17-43)55-34)16-15-39(4)21(33(42)41(20,6)53)7-8-25-37(2)12-11-26(45)38(3,19-44)24(37)10-13-40(25,39)5/h7,20,22-35,43-51,53H,8-19H2,1-6H3
InChI Key QMZWADOITKEURJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H68O15
Molecular Weight 813.00 g/mol
Exact Mass 812.45582146 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 0.26
H-Bond Acceptor 15
H-Bond Donor 10
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 1,10-dihydroxy-9-(hydroxymethyl)-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 + 0.7336 73.36%
Caco-2 - 0.8867 88.67%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8246 82.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8749 87.49%
OATP1B3 inhibitior - 0.4366 43.66%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior - 0.4763 47.63%
P-glycoprotein inhibitior + 0.7327 73.27%
P-glycoprotein substrate - 0.6033 60.33%
CYP3A4 substrate + 0.7223 72.23%
CYP2C9 substrate - 0.7973 79.73%
CYP2D6 substrate - 0.8649 86.49%
CYP3A4 inhibition - 0.9357 93.57%
CYP2C9 inhibition - 0.9347 93.47%
CYP2C19 inhibition - 0.9271 92.71%
CYP2D6 inhibition - 0.9492 94.92%
CYP1A2 inhibition - 0.9046 90.46%
CYP2C8 inhibition + 0.6382 63.82%
CYP inhibitory promiscuity - 0.9709 97.09%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6290 62.90%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9124 91.24%
Skin irritation - 0.5531 55.31%
Skin corrosion - 0.9498 94.98%
Ames mutagenesis - 0.8470 84.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6794 67.94%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.9157 91.57%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity - 0.7149 71.49%
Acute Oral Toxicity (c) III 0.6947 69.47%
Estrogen receptor binding + 0.7558 75.58%
Androgen receptor binding + 0.7409 74.09%
Thyroid receptor binding - 0.6051 60.51%
Glucocorticoid receptor binding + 0.6448 64.48%
Aromatase binding + 0.6445 64.45%
PPAR gamma + 0.7417 74.17%
Honey bee toxicity - 0.7500 75.00%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6550 65.50%
Fish aquatic toxicity + 0.9206 92.06%

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 95.77% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.47% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.21% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.39% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.66% 95.56%
CHEMBL2581 P07339 Cathepsin D 90.23% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 89.30% 95.93%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.14% 97.36%
CHEMBL5255 O00206 Toll-like receptor 4 86.80% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.46% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.30% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.79% 95.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.31% 89.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.31% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.97% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.44% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.16% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.07% 96.90%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.77% 86.92%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.53% 96.95%

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 162888911
LOTUS LTS0089577
wikiData Q105224281