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[3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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 ebbd0b3b-7308-4db9-a4a9-82042e0dd898
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] 10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C
InChI InChI=1S/C42H68O15/c1-37(2)11-13-42(36(53)57-35-32(51)30(49)28(47)24(56-35)18-54-34-31(50)29(48)27(46)23(17-43)55-34)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(45)33(52)39(4,19-44)25(38)9-10-41(26,40)6/h7,21-35,43-52H,8-19H2,1-6H3
InChI Key HYAUNNQDGHZXFH-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 1.90
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] 10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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 - 0.8881 88.81%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8649 86.49%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior + 0.7338 73.38%
P-glycoprotein substrate - 0.7211 72.11%
CYP3A4 substrate + 0.7059 70.59%
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 + 0.6175 61.75%
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 - 0.9110 91.10%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.9000 90.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7194 71.94%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity + 0.5217 52.17%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7764 77.64%
Androgen receptor binding + 0.7429 74.29%
Thyroid receptor binding - 0.6047 60.47%
Glucocorticoid receptor binding + 0.6434 64.34%
Aromatase binding + 0.6391 63.91%
PPAR gamma + 0.7356 73.56%
Honey bee toxicity - 0.7690 76.90%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6650 66.50%
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 98.93% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.52% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.17% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.22% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.00% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.85% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.13% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.11% 95.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.85% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 85.58% 92.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.20% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.89% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.86% 86.92%
CHEMBL2581 P07339 Cathepsin D 81.64% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.47% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.25% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.96% 97.36%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.25% 96.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.19% 94.33%

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.
Aster batangensis

Cross-Links

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PubChem 85184801
LOTUS LTS0052025
wikiData Q105035217