PlantaeDB Logo
Login Sign-up

(2R,3R,4S,5S,6R)-2-[[(2R,7S,10R)-1,2,6,6,7,10-hexamethyl-15-(2-methylprop-1-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicosan-17-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 cfebe0d0-a760-4b14-8b46-e4c18dbb84f4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name (2R,3R,4S,5S,6R)-2-[[(2R,7S,10R)-1,2,6,6,7,10-hexamethyl-15-(2-methylprop-1-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicosan-17-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(=CC1CC(C2CCC3(C2C(O1)CC4C3(CCC5C4(CCC(C5(C)C)(C)OC6C(C(C(C(O6)CO)O)O)O)C)C)C)OC7C(C(C(C(O7)CO)O)O)O)C
SMILES (Isomeric) CC(=CC1CC(C2CCC3(C2C(O1)CC4[C@]3(CCC5[C@@]4(CC[C@](C5(C)C)(C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C
InChI InChI=1S/C42H70O13/c1-20(2)15-21-16-23(52-36-34(49)32(47)30(45)25(18-43)53-36)22-9-11-41(7)29(22)24(51-21)17-28-39(5)13-14-42(8,38(3,4)27(39)10-12-40(28,41)6)55-37-35(50)33(48)31(46)26(19-44)54-37/h15,21-37,43-50H,9-14,16-19H2,1-8H3/t21?,22?,23?,24?,25-,26-,27?,28?,29?,30-,31-,32+,33+,34-,35-,36-,37+,39+,40-,41?,42+/m1/s1
InChI Key CYUTWBUOPDPXJL-BESZVSAISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C42H70O13
Molecular Weight 783.00 g/mol
Exact Mass 782.48164228 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 2.17
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2R,3R,4S,5S,6R)-2-[[(2R,7S,10R)-1,2,6,6,7,10-hexamethyl-15-(2-methylprop-1-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicosan-17-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 + 0.6460 64.60%
Caco-2 - 0.8798 87.98%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7351 73.51%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8515 85.15%
OATP1B3 inhibitior + 0.8142 81.42%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.6483 64.83%
P-glycoprotein inhibitior + 0.7514 75.14%
P-glycoprotein substrate - 0.6675 66.75%
CYP3A4 substrate + 0.7170 71.70%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8331 83.31%
CYP3A4 inhibition - 0.9698 96.98%
CYP2C9 inhibition - 0.8019 80.19%
CYP2C19 inhibition - 0.8594 85.94%
CYP2D6 inhibition - 0.9374 93.74%
CYP1A2 inhibition - 0.8635 86.35%
CYP2C8 inhibition + 0.6505 65.05%
CYP inhibitory promiscuity - 0.9083 90.83%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6727 67.27%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9128 91.28%
Skin irritation - 0.6571 65.71%
Skin corrosion - 0.9470 94.70%
Ames mutagenesis - 0.6448 64.48%
Human Ether-a-go-go-Related Gene inhibition + 0.7953 79.53%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.7890 78.90%
skin sensitisation - 0.8948 89.48%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity - 0.5699 56.99%
Acute Oral Toxicity (c) III 0.4127 41.27%
Estrogen receptor binding + 0.6802 68.02%
Androgen receptor binding + 0.7541 75.41%
Thyroid receptor binding - 0.5875 58.75%
Glucocorticoid receptor binding + 0.6545 65.45%
Aromatase binding + 0.6808 68.08%
PPAR gamma + 0.7345 73.45%
Honey bee toxicity - 0.5542 55.42%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9499 94.99%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.96% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.68% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 91.39% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.93% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 90.62% 98.10%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.55% 95.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.55% 89.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.97% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.35% 96.38%
CHEMBL1937 Q92769 Histone deacetylase 2 87.23% 94.75%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.46% 95.58%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.22% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 84.55% 95.38%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.25% 97.47%
CHEMBL2243 O00519 Anandamide amidohydrolase 83.89% 97.53%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.88% 96.61%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.95% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.54% 95.89%
CHEMBL2094128 P24941 Cyclin-dependent kinase 2/cyclin A 82.53% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.13% 95.89%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 81.86% 97.86%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.37% 86.33%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.10% 100.00%

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.
Panax ginseng

Cross-Links

Top
PubChem 6325209
NPASS NPC305831
LOTUS LTS0177577
wikiData Q105103436