PlantaeDB Logo
Login Sign-up

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-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

Top
Internal ID 1b336ceb-0285-4aad-8446-040c9708110a
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] 10-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
SMILES (Canonical) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(CO7)O)O)O)O)C)C)C2C1C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O
SMILES (Isomeric) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(CO7)O)O)O)O)C)C)C2C1C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O
InChI InChI=1S/C46H74O16/c1-21-10-15-46(41(56)62-40-35(54)33(52)32(51)26(18-47)59-40)17-16-44(6)23(30(46)22(21)2)8-9-28-43(5)13-12-29(42(3,4)27(43)11-14-45(28,44)7)60-39-36(55)37(25(49)20-58-39)61-38-34(53)31(50)24(48)19-57-38/h8,21-22,24-40,47-55H,9-20H2,1-7H3
InChI Key NHZKLOMABLBXDI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C46H74O16
Molecular Weight 883.10 g/mol
Exact Mass 882.49768627 g/mol
Topological Polar Surface Area (TPSA) 255.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 1.27
H-Bond Acceptor 16
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7891 78.91%
Caco-2 - 0.8873 88.73%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 0.8786 87.86%
OATP1B1 inhibitior + 0.7248 72.48%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior - 0.4735 47.35%
P-glycoprotein inhibitior + 0.7539 75.39%
P-glycoprotein substrate - 0.6457 64.57%
CYP3A4 substrate + 0.7305 73.05%
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 + 0.7058 70.58%
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 - 0.9080 90.80%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7210 72.10%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.9000 90.00%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.9473 94.73%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7754 77.54%
Androgen receptor binding + 0.7431 74.31%
Thyroid receptor binding - 0.5750 57.50%
Glucocorticoid receptor binding + 0.7025 70.25%
Aromatase binding + 0.6009 60.09%
PPAR gamma + 0.7752 77.52%
Honey bee toxicity - 0.6522 65.22%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5305 53.05%
Fish aquatic toxicity + 0.9411 94.11%

Targets

Top

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 98.17% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.77% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.37% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.90% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.68% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 88.72% 95.93%
CHEMBL5255 O00206 Toll-like receptor 4 85.34% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.28% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.16% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.53% 97.36%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.40% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.38% 91.24%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.15% 97.25%
CHEMBL5028 O14672 ADAM10 81.87% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.70% 89.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.51% 94.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.45% 96.77%

Plants that contains it

Top
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.
There are no matching plants.

Cross-Links

Top
PubChem 162898835
LOTUS LTS0231033
wikiData Q105179688