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4a-[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

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 a24390d1-ecfc-462f-a05b-51155175f118
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 4a-[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H84O23/c1-22-31(56)34(59)38(63)44(71-22)75-41-26(19-54)72-42(40(65)36(41)61)70-21-27-33(58)35(60)39(64)45(73-27)76-47(68)53-16-14-49(4,46(66)67)18-24(53)23-8-9-29-50(5)12-11-30(74-43-37(62)32(57)25(55)20-69-43)48(2,3)28(50)10-13-52(29,7)51(23,6)15-17-53/h8,22,24-45,54-65H,9-21H2,1-7H3,(H,66,67)
InChI Key BZGASZPFGGQYNG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H84O23
Molecular Weight 1089.20 g/mol
Exact Mass 1088.54033892 g/mol
Topological Polar Surface Area (TPSA) 371.00 Ų
XlogP -1.30
Atomic LogP (AlogP) -1.30
H-Bond Acceptor 22
H-Bond Donor 13
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4a-[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7601 76.01%
Caco-2 - 0.8792 87.92%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7998 79.98%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.8942 89.42%
P-glycoprotein inhibitior + 0.7462 74.62%
P-glycoprotein substrate - 0.5204 52.04%
CYP3A4 substrate + 0.7330 73.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8776 87.76%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.8704 87.04%
CYP2C19 inhibition - 0.9216 92.16%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition + 0.7561 75.61%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9006 90.06%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.7270 72.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7402 74.02%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8750 87.50%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.9060 90.60%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.8027 80.27%
Androgen receptor binding + 0.7313 73.13%
Thyroid receptor binding + 0.5676 56.76%
Glucocorticoid receptor binding + 0.7558 75.58%
Aromatase binding + 0.6500 65.00%
PPAR gamma + 0.8323 83.23%
Honey bee toxicity - 0.6265 62.65%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5805 58.05%
Fish aquatic toxicity + 0.9585 95.85%

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 98.70% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.62% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.94% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.39% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.01% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 87.79% 95.93%
CHEMBL2581 P07339 Cathepsin D 87.53% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.61% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 86.18% 90.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.82% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.53% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.24% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 84.70% 92.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.47% 95.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.02% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 82.86% 91.19%
CHEMBL5028 O14672 ADAM10 82.59% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.01% 100.00%

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.
Metapanax davidii

Cross-Links

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PubChem 73814578
LOTUS LTS0216951
wikiData Q104950445