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Gordonoside 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 4026b48e-0e88-423b-9975-a6849b556101
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical) CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2O)O)C)C)(C)C(=O)OC)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)CO)OC(=O)C(=CC)C
SMILES (Isomeric) C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C(=O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)C)C)C)O)O)CO)(C)C)OC(=O)/C(=C\C)/C
InChI InChI=1S/C52H78O20/c1-12-23(3)42(63)71-39-40(72-43(64)24(4)13-2)52(22-53)26(20-47(39,5)6)25-14-15-28-48(7)18-17-30(50(9,46(65)66-11)29(48)16-19-49(28,8)51(25,10)37(59)38(52)60)68-45-34(58)35(33(57)36(70-45)41(61)62)69-44-32(56)31(55)27(54)21-67-44/h12-14,26-40,44-45,53-60H,15-22H2,1-11H3,(H,61,62)/b23-12-,24-13-/t26-,27-,28+,29+,30-,31-,32+,33-,34+,35-,36-,37-,38+,39-,40-,44-,45+,48+,49+,50-,51-,52-/m0/s1
InChI Key VXQCKKNUNHNYPF-QAFYSKFWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C52H78O20
Molecular Weight 1023.20 g/mol
Exact Mass 1022.50864487 g/mol
Topological Polar Surface Area (TPSA) 315.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 1.59
H-Bond Acceptor 19
H-Bond Donor 9
Rotatable Bonds 11

Synonyms

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CHEMBL557953

2D Structure

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2D Structure of Gordonoside G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7524 75.24%
Caco-2 - 0.8657 86.57%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8446 84.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8040 80.40%
OATP1B3 inhibitior - 0.3173 31.73%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9309 93.09%
P-glycoprotein inhibitior + 0.7502 75.02%
P-glycoprotein substrate + 0.5964 59.64%
CYP3A4 substrate + 0.7393 73.93%
CYP2C9 substrate - 0.8018 80.18%
CYP2D6 substrate - 0.8966 89.66%
CYP3A4 inhibition - 0.8504 85.04%
CYP2C9 inhibition - 0.8702 87.02%
CYP2C19 inhibition - 0.9017 90.17%
CYP2D6 inhibition - 0.9473 94.73%
CYP1A2 inhibition - 0.9011 90.11%
CYP2C8 inhibition + 0.7603 76.03%
CYP inhibitory promiscuity - 0.9771 97.71%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5934 59.34%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9001 90.01%
Skin irritation - 0.6306 63.06%
Skin corrosion - 0.9434 94.34%
Ames mutagenesis - 0.6448 64.48%
Human Ether-a-go-go-Related Gene inhibition + 0.7175 71.75%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6834 68.34%
skin sensitisation - 0.8954 89.54%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity - 0.6408 64.08%
Acute Oral Toxicity (c) III 0.7499 74.99%
Estrogen receptor binding + 0.7471 74.71%
Androgen receptor binding + 0.7585 75.85%
Thyroid receptor binding + 0.6146 61.46%
Glucocorticoid receptor binding + 0.8089 80.89%
Aromatase binding + 0.6406 64.06%
PPAR gamma + 0.8325 83.25%
Honey bee toxicity - 0.6975 69.75%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9235 92.35%

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 99.38% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.75% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.58% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 92.24% 90.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.78% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.25% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.39% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.54% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.38% 94.33%
CHEMBL2581 P07339 Cathepsin D 86.65% 98.95%
CHEMBL5028 O14672 ADAM10 84.79% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.77% 97.14%
CHEMBL4208 P20618 Proteasome component C5 84.66% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.05% 92.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.80% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.61% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.42% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.05% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.81% 89.00%
CHEMBL1871 P10275 Androgen Receptor 80.78% 96.43%
CHEMBL340 P08684 Cytochrome P450 3A4 80.37% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.18% 93.00%

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.
Polyspora chrysandra

Cross-Links

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PubChem 44140400
LOTUS LTS0016170
wikiData Q105298690