PlantaeDB Logo
Login Sign-up

2-[4,5-Dihydroxy-6-[5-hydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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 2cc3a75d-d9df-4da2-ad9f-119105801a6d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[4,5-dihydroxy-6-[5-hydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H88O22/c1-23-33(60)36(63)39(66)45(69-23)74-42-28(20-56)72-47(41(68)38(42)65)75-43-34(61)24(2)70-48(44(43)76-46-40(67)37(64)35(62)27(19-55)71-46)73-32-12-13-50(5)29(51(32,6)21-57)11-14-52(7)30(50)10-9-25-26-17-49(3,4)15-16-54(26,22-58)31(59)18-53(25,52)8/h9-10,23-24,27-48,55-68H,11-22H2,1-8H3
InChI Key NGKWNCMSRYLUCM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C54H88O22
Molecular Weight 1089.30 g/mol
Exact Mass 1088.57672443 g/mol
Topological Polar Surface Area (TPSA) 357.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -1.64
H-Bond Acceptor 22
H-Bond Donor 14
Rotatable Bonds 12

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[4,5-Dihydroxy-6-[5-hydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7084 70.84%
Caco-2 - 0.8845 88.45%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7876 78.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8330 83.30%
OATP1B3 inhibitior - 0.4367 43.67%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8775 87.75%
P-glycoprotein inhibitior + 0.7451 74.51%
P-glycoprotein substrate + 0.5281 52.81%
CYP3A4 substrate + 0.7369 73.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8401 84.01%
CYP3A4 inhibition - 0.9345 93.45%
CYP2C9 inhibition - 0.8819 88.19%
CYP2C19 inhibition - 0.8988 89.88%
CYP2D6 inhibition - 0.9401 94.01%
CYP1A2 inhibition - 0.8923 89.23%
CYP2C8 inhibition + 0.7116 71.16%
CYP inhibitory promiscuity - 0.9600 96.00%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6252 62.52%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9026 90.26%
Skin irritation - 0.6425 64.25%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7500 75.00%
Micronuclear - 0.8600 86.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8896 88.96%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.8051 80.51%
Acute Oral Toxicity (c) III 0.7434 74.34%
Estrogen receptor binding + 0.8081 80.81%
Androgen receptor binding + 0.7410 74.10%
Thyroid receptor binding + 0.5344 53.44%
Glucocorticoid receptor binding + 0.7045 70.45%
Aromatase binding + 0.6481 64.81%
PPAR gamma + 0.8005 80.05%
Honey bee toxicity - 0.6602 66.02%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9174 91.74%

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 98.12% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.96% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.62% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.89% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.70% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.44% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.54% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 87.37% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.52% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.75% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.38% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.29% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.66% 91.24%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.51% 91.07%
CHEMBL226 P30542 Adenosine A1 receptor 81.48% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.98% 95.56%

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.
Buddleja officinalis

Cross-Links

Top
PubChem 72978167
LOTUS LTS0081016
wikiData Q105178983