PlantaeDB Logo
Login Sign-up

2-[6-[[8a-[3-[3,5-Dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]acetic acid

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 85ece165-7bbb-4b24-87bb-b2d00e0345f6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[6-[[8a-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]acetic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)OC8C(C(C(C(O8)CC(=O)O)O)OC9C(C(C(CO9)O)O)O)O)C)(C)C)O)O)O)OC1C(C(C(CO1)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)OC8C(C(C(C(O8)CC(=O)O)O)OC9C(C(C(CO9)O)O)O)O)C)(C)C)O)O)O)OC1C(C(C(CO1)O)O)O)O
InChI InChI=1S/C58H92O26/c1-23-35(65)44(81-47-40(70)36(66)26(59)20-75-47)42(72)49(78-23)83-46-38(68)28(61)22-77-51(46)84-52(74)58-16-15-53(2,3)18-25(58)24-9-10-31-55(6)13-12-33(54(4,5)30(55)11-14-56(31,7)57(24,8)19-32(58)62)80-50-43(73)45(39(69)29(79-50)17-34(63)64)82-48-41(71)37(67)27(60)21-76-48/h9,23,25-33,35-51,59-62,65-73H,10-22H2,1-8H3,(H,63,64)
InChI Key DKYRHDZTUMVLRS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C58H92O26
Molecular Weight 1205.30 g/mol
Exact Mass 1204.58768304 g/mol
Topological Polar Surface Area (TPSA) 410.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -1.81
H-Bond Acceptor 25
H-Bond Donor 14
Rotatable Bonds 12

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[6-[[8a-[3-[3,5-Dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]acetic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7979 79.79%
Caco-2 - 0.8753 87.53%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8771 87.71%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.4353 43.53%
OATP1B3 inhibitior - 0.3399 33.99%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5526 55.26%
BSEP inhibitior + 0.9005 90.05%
P-glycoprotein inhibitior + 0.7464 74.64%
P-glycoprotein substrate + 0.5295 52.95%
CYP3A4 substrate + 0.7371 73.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8786 87.86%
CYP3A4 inhibition - 0.8893 88.93%
CYP2C9 inhibition - 0.8700 87.00%
CYP2C19 inhibition - 0.9168 91.68%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9103 91.03%
CYP2C8 inhibition + 0.7249 72.49%
CYP inhibitory promiscuity - 0.9729 97.29%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6031 60.31%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.8990 89.90%
Skin irritation - 0.5756 57.56%
Skin corrosion - 0.9428 94.28%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7546 75.46%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.7819 78.19%
skin sensitisation - 0.8881 88.81%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.9507 95.07%
Acute Oral Toxicity (c) III 0.7259 72.59%
Estrogen receptor binding + 0.7611 76.11%
Androgen receptor binding + 0.7354 73.54%
Thyroid receptor binding + 0.6134 61.34%
Glucocorticoid receptor binding + 0.8061 80.61%
Aromatase binding + 0.6583 65.83%
PPAR gamma + 0.8268 82.68%
Honey bee toxicity - 0.7001 70.01%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5405 54.05%
Fish aquatic toxicity + 0.9769 97.69%

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 97.39% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.95% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.94% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.95% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.85% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.15% 94.45%
CHEMBL2581 P07339 Cathepsin D 88.27% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.07% 96.77%
CHEMBL5028 O14672 ADAM10 86.38% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 84.51% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.88% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.97% 100.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.97% 95.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.60% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.10% 93.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.33% 89.44%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.04% 95.89%

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.
Codonopsis lanceolata

Cross-Links

Top
PubChem 162983602
LOTUS LTS0210716
wikiData Q104983963