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[6-[[6-(acetyloxymethyl)-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-hydroxy-13-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-3-oxo-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate

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 ba597bd9-35aa-4666-9753-d116d98d4ca3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [6-[[6-(acetyloxymethyl)-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-hydroxy-13-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-3-oxo-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H80O20/c1-22-32(55)34(57)37(60)43(67-22)70-40-28(21-65-23(2)52)69-42(39(62)36(40)59)66-20-27-33(56)35(58)38(61)44(68-27)71-45(63)51-16-15-49(8)24(25(51)18-46(3,4)31(54)19-51)17-26(64-10)41-48(7)13-12-30(53)47(5,6)29(48)11-14-50(41,49)9/h17,22,25-30,32-44,53,55-62H,11-16,18-21H2,1-10H3
InChI Key MVHNUTHABCQEMA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H80O20
Molecular Weight 1013.20 g/mol
Exact Mass 1012.52429494 g/mol
Topological Polar Surface Area (TPSA) 307.00 Ų
XlogP 0.20
Atomic LogP (AlogP) 0.54
H-Bond Acceptor 20
H-Bond Donor 9
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[[6-(acetyloxymethyl)-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-hydroxy-13-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-3-oxo-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7916 79.16%
Caco-2 - 0.8752 87.52%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8519 85.19%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8063 80.63%
OATP1B3 inhibitior - 0.2254 22.54%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9480 94.80%
P-glycoprotein inhibitior + 0.7490 74.90%
P-glycoprotein substrate + 0.5793 57.93%
CYP3A4 substrate + 0.7403 74.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8811 88.11%
CYP3A4 inhibition - 0.9031 90.31%
CYP2C9 inhibition - 0.8720 87.20%
CYP2C19 inhibition - 0.9010 90.10%
CYP2D6 inhibition - 0.9471 94.71%
CYP1A2 inhibition - 0.9099 90.99%
CYP2C8 inhibition + 0.7339 73.39%
CYP inhibitory promiscuity - 0.9766 97.66%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5939 59.39%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9017 90.17%
Skin irritation - 0.6231 62.31%
Skin corrosion - 0.9428 94.28%
Ames mutagenesis - 0.7754 77.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7246 72.46%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.6677 66.77%
skin sensitisation - 0.8847 88.47%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.8822 88.22%
Acute Oral Toxicity (c) III 0.6869 68.69%
Estrogen receptor binding + 0.8113 81.13%
Androgen receptor binding + 0.7419 74.19%
Thyroid receptor binding + 0.5782 57.82%
Glucocorticoid receptor binding + 0.7944 79.44%
Aromatase binding + 0.6333 63.33%
PPAR gamma + 0.8429 84.29%
Honey bee toxicity - 0.6201 62.01%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9565 95.65%

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 98.87% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.43% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.73% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.60% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.49% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.08% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.30% 96.77%
CHEMBL2581 P07339 Cathepsin D 89.12% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.23% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 87.32% 92.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.28% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.82% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.70% 96.90%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.29% 97.33%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.99% 95.83%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.50% 99.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.42% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 80.81% 90.17%

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.
Tetrapanax papyrifer

Cross-Links

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PubChem 85246758
LOTUS LTS0197653
wikiData Q105173032