PlantaeDB Logo
Login Sign-up

(3,4,5-Trihydroxyoxan-2-yl) 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-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

Top
Internal ID 5d223bd3-bb44-4905-9493-f5ed4db0093f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (3,4,5-trihydroxyoxan-2-yl) 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-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)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)C)C(=O)OC8C(C(C(CO8)O)O)O)C
SMILES (Isomeric) CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)C)C(=O)OC8C(C(C(CO8)O)O)O)C
InChI InChI=1S/C46H74O17/c1-41(2)14-15-46(40(57)63-38-35(55)31(51)24(48)19-59-38)22(16-41)21-8-9-27-43(5)12-11-29(42(3,4)26(43)10-13-44(27,6)45(21,7)17-28(46)49)62-39-36(56)33(53)32(52)25(61-39)20-60-37-34(54)30(50)23(47)18-58-37/h8,22-39,47-56H,9-20H2,1-7H3
InChI Key HCZCKKDLTJOCFI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C46H74O17
Molecular Weight 899.10 g/mol
Exact Mass 898.49260089 g/mol
Topological Polar Surface Area (TPSA) 275.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 0.39
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (3,4,5-Trihydroxyoxan-2-yl) 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8271 82.71%
Caco-2 - 0.8904 89.04%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8653 86.53%
OATP2B1 inhibitior - 0.8801 88.01%
OATP1B1 inhibitior + 0.6922 69.22%
OATP1B3 inhibitior - 0.4215 42.15%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6776 67.76%
BSEP inhibitior + 0.7936 79.36%
P-glycoprotein inhibitior + 0.7553 75.53%
P-glycoprotein substrate - 0.6355 63.55%
CYP3A4 substrate + 0.7330 73.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8572 85.72%
CYP3A4 inhibition - 0.9495 94.95%
CYP2C9 inhibition - 0.8812 88.12%
CYP2C19 inhibition - 0.8995 89.95%
CYP2D6 inhibition - 0.9413 94.13%
CYP1A2 inhibition - 0.8966 89.66%
CYP2C8 inhibition + 0.6559 65.59%
CYP inhibitory promiscuity - 0.9650 96.50%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6211 62.11%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9073 90.73%
Skin irritation - 0.5934 59.34%
Skin corrosion - 0.9470 94.70%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7351 73.51%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.8583 85.83%
skin sensitisation - 0.8767 87.67%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7000 70.00%
Nephrotoxicity - 0.9246 92.46%
Acute Oral Toxicity (c) III 0.7349 73.49%
Estrogen receptor binding + 0.7839 78.39%
Androgen receptor binding + 0.7223 72.23%
Thyroid receptor binding - 0.5723 57.23%
Glucocorticoid receptor binding + 0.7168 71.68%
Aromatase binding + 0.6481 64.81%
PPAR gamma + 0.7939 79.39%
Honey bee toxicity - 0.7239 72.39%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5205 52.05%
Fish aquatic toxicity + 0.9671 96.71%

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 96.95% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.63% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.07% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.94% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.21% 96.77%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.71% 97.25%
CHEMBL5255 O00206 Toll-like receptor 4 87.12% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.16% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.49% 100.00%
CHEMBL5028 O14672 ADAM10 84.66% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.03% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.43% 95.17%
CHEMBL226 P30542 Adenosine A1 receptor 83.41% 95.93%
CHEMBL1871 P10275 Androgen Receptor 82.53% 96.43%
CHEMBL2581 P07339 Cathepsin D 81.93% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.72% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.64% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.41% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.14% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.08% 94.33%

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.
Stachys riederi

Cross-Links

Top
PubChem 85150427
LOTUS LTS0222809
wikiData Q105011360