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Clethroidoside G

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

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Internal ID d0420ee2-59be-4dc9-bde5-058ce100cafe
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (4aR,5R,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-5-hydroxy-10-[(2S,3R,4S,5S)-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picene-4a-carbaldehyde
SMILES (Canonical) CC1(CCC2(C(C1)C3C(=O)CC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C=O)C
SMILES (Isomeric) C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC(=O)[C@H]4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
InChI InChI=1S/C47H76O18/c1-42(2)12-13-47(20-50)21(15-42)30-22(51)14-27-44(5)10-9-29(43(3,4)26(44)8-11-45(27,6)46(30,7)16-28(47)52)64-41-38(65-40-37(59)35(57)32(54)24(18-49)62-40)33(55)25(19-60-41)63-39-36(58)34(56)31(53)23(17-48)61-39/h20-21,23-41,48-49,52-59H,8-19H2,1-7H3/t21-,23+,24+,25-,26-,27+,28+,29-,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,44-,45+,46+,47+/m0/s1
InChI Key GOTSIHVHBCEBJP-CBBBAJFRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C47H76O18
Molecular Weight 929.10 g/mol
Exact Mass 928.50316557 g/mol
Topological Polar Surface Area (TPSA) 292.00 Ų
XlogP 1.40
Atomic LogP (AlogP) -0.31
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

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CHEBI:69607
DTXSID101102731
1335200-70-8
Q27137950
(3beta,16alpha)-16-hydroxy-12,28-dioxooleanan-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside
3-O-beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl-3beta,16alpha-dihydroxy-12-oxoolean-28-al
Oleanan-28-al, 3-[(O-I(2)-D-glucopyranosyl-(1a2)-O-[I(2)-D-glucopyranosyl-(1a4)]-I+/--L-arabinopyranosyl)oxy]-16-hydroxy-12-oxo-, (3I(2),16I+/-)-

2D Structure

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2D Structure of Clethroidoside G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5229 52.29%
Caco-2 - 0.8842 88.42%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8065 80.65%
OATP2B1 inhibitior - 0.8776 87.76%
OATP1B1 inhibitior + 0.7920 79.20%
OATP1B3 inhibitior + 0.8239 82.39%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.6919 69.19%
P-glycoprotein inhibitior + 0.7505 75.05%
P-glycoprotein substrate - 0.5825 58.25%
CYP3A4 substrate + 0.7445 74.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8532 85.32%
CYP3A4 inhibition - 0.8387 83.87%
CYP2C9 inhibition - 0.9046 90.46%
CYP2C19 inhibition - 0.9103 91.03%
CYP2D6 inhibition - 0.9661 96.61%
CYP1A2 inhibition - 0.9167 91.67%
CYP2C8 inhibition + 0.6783 67.83%
CYP inhibitory promiscuity - 0.9885 98.85%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6983 69.83%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9053 90.53%
Skin irritation - 0.7254 72.54%
Skin corrosion - 0.9535 95.35%
Ames mutagenesis - 0.5870 58.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6775 67.75%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.9388 93.88%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.6433 64.33%
Acute Oral Toxicity (c) III 0.5970 59.70%
Estrogen receptor binding + 0.8159 81.59%
Androgen receptor binding + 0.7553 75.53%
Thyroid receptor binding - 0.5710 57.10%
Glucocorticoid receptor binding + 0.7014 70.14%
Aromatase binding + 0.6491 64.91%
PPAR gamma + 0.7683 76.83%
Honey bee toxicity - 0.5981 59.81%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8701 87.01%

Targets

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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 96.29% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.30% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.73% 100.00%
CHEMBL1871 P10275 Androgen Receptor 90.70% 96.43%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.53% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.52% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.71% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.88% 97.36%
CHEMBL1937 Q92769 Histone deacetylase 2 85.84% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.71% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.66% 96.09%
CHEMBL3524 P56524 Histone deacetylase 4 85.20% 92.97%
CHEMBL2581 P07339 Cathepsin D 84.18% 98.95%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 84.07% 83.57%
CHEMBL4302 P08183 P-glycoprotein 1 83.44% 92.98%
CHEMBL5028 O14672 ADAM10 82.85% 97.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.29% 91.24%
CHEMBL220 P22303 Acetylcholinesterase 82.17% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.64% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.52% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.36% 99.23%

Plants that contains it

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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.
There are no matching plants.

Cross-Links

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PubChem 56601862
NPASS NPC216037