PlantaeDB Logo
Login Sign-up

2-[3,5-dihydroxy-2-[[2-hydroxy-9-(hydroxymethyl)-5,9,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-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 6ba8db0e-d2fa-4beb-848e-d4cac496e97e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[3,5-dihydroxy-2-[[2-hydroxy-9-(hydroxymethyl)-5,9,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O
InChI InChI=1S/C41H66O13/c1-20-28(45)33(54-34-31(48)30(47)29(46)21(17-42)52-34)32(49)35(51-20)53-27-9-11-37(4)22-8-12-41-24(38(22,5)10-7-23(37)39(27,6)18-43)15-26(44)40(19-50-41)14-13-36(2,3)16-25(40)41/h8,12,20-35,42-49H,7,9-11,13-19H2,1-6H3
InChI Key LOAOAYPHSGSCLJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C41H66O13
Molecular Weight 767.00 g/mol
Exact Mass 766.45034216 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 1.39
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[3,5-dihydroxy-2-[[2-hydroxy-9-(hydroxymethyl)-5,9,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6441 64.41%
Caco-2 - 0.8745 87.45%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6663 66.63%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8490 84.90%
OATP1B3 inhibitior + 0.9158 91.58%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior - 0.6608 66.08%
P-glycoprotein inhibitior + 0.7429 74.29%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7167 71.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8287 82.87%
CYP3A4 inhibition - 0.9390 93.90%
CYP2C9 inhibition - 0.8634 86.34%
CYP2C19 inhibition - 0.8659 86.59%
CYP2D6 inhibition - 0.9457 94.57%
CYP1A2 inhibition - 0.9115 91.15%
CYP2C8 inhibition + 0.6722 67.22%
CYP inhibitory promiscuity - 0.9473 94.73%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6210 62.10%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9124 91.24%
Skin irritation - 0.6612 66.12%
Skin corrosion - 0.9452 94.52%
Ames mutagenesis - 0.7470 74.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7545 75.45%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.5955 59.55%
skin sensitisation - 0.9108 91.08%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.6908 69.08%
Acute Oral Toxicity (c) I 0.7129 71.29%
Estrogen receptor binding + 0.7126 71.26%
Androgen receptor binding + 0.7027 70.27%
Thyroid receptor binding - 0.5725 57.25%
Glucocorticoid receptor binding + 0.6023 60.23%
Aromatase binding + 0.6506 65.06%
PPAR gamma + 0.7174 71.74%
Honey bee toxicity - 0.6591 65.91%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9152 91.52%

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 98.03% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 94.97% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.33% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.71% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.35% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.64% 97.36%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.39% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.38% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.13% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.41% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.46% 92.94%
CHEMBL1951 P21397 Monoamine oxidase A 86.65% 91.49%
CHEMBL2243 O00519 Anandamide amidohydrolase 84.55% 97.53%
CHEMBL1937 Q92769 Histone deacetylase 2 84.10% 94.75%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.93% 95.50%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 83.30% 97.86%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.93% 92.78%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.87% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.72% 96.38%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 80.60% 85.83%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.60% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.24% 94.00%

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.
Bupleurum chinense
Bupleurum falcatum
Bupleurum scorzonerifolium

Cross-Links

Top
PubChem 56656833
NPASS NPC19300