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Glucopiericidin C

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 87b1327a-c759-487b-b40c-2ae22e32ab20
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name 6-methoxy-3-methyl-2-[(2E,5E,7E,9R,10R,11E)-3,7,9,11-tetramethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-2,5,7,11-tetraenyl]-1H-pyridin-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H45NO8/c1-8-19(4)29(39-30-28(36)27(35)26(34)24(16-32)38-30)20(5)14-18(3)11-9-10-17(2)12-13-22-21(6)23(33)15-25(31-22)37-7/h8-9,11-12,14-15,20,24,26-30,32,34-36H,10,13,16H2,1-7H3,(H,31,33)/b11-9+,17-12+,18-14+,19-8+/t20-,24?,26?,27?,28?,29+,30?/m1/s1
InChI Key YOABQWAFUPWWEW-QXDZEOROSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H45NO8
Molecular Weight 547.70 g/mol
Exact Mass 547.31451739 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 2.86
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 12

Synonyms

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6-methoxy-3-methyl-2-[(2E,5E,7E,9R,10R,11E)-3,7,9,11-tetramethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-2,5,7,11-tetraenyl]-1H-pyridin-4-one
6-methoxy-3-methyl-2-((2E,5E,7E,9R,10R,11E)-3,7,9,11-tetramethyl-10-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxytrideca-2,5,7,11-tetraenyl)-1H-pyridin-4-one
6-methoxy-3-methyl-2-((2E,5E,7E,9R,10R,11E)-3,7,9,11-tetramethyl-10-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxytrideca-2,5,7,11-tetraenyl)-1H-pyridin-4-one
6-methoxy-3-methyl-2-[(2E,5E,7E,9R,10R,11E)-3,7,9,11-tetramethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-2,5,7,11-tetraenyl]-1H-pyridin-4-one
RefChem:143617
CHEBI:203862

2D Structure

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2D Structure of Glucopiericidin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7633 76.33%
Caco-2 - 0.8035 80.35%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.4058 40.58%
OATP2B1 inhibitior - 0.8607 86.07%
OATP1B1 inhibitior + 0.8221 82.21%
OATP1B3 inhibitior + 0.9321 93.21%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9584 95.84%
P-glycoprotein inhibitior + 0.7285 72.85%
P-glycoprotein substrate - 0.5490 54.90%
CYP3A4 substrate + 0.6724 67.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8470 84.70%
CYP3A4 inhibition - 0.8267 82.67%
CYP2C9 inhibition - 0.8331 83.31%
CYP2C19 inhibition - 0.8292 82.92%
CYP2D6 inhibition - 0.8751 87.51%
CYP1A2 inhibition - 0.6598 65.98%
CYP2C8 inhibition + 0.5468 54.68%
CYP inhibitory promiscuity - 0.8656 86.56%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6135 61.35%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9405 94.05%
Skin irritation - 0.7807 78.07%
Skin corrosion - 0.9399 93.99%
Ames mutagenesis + 0.5263 52.63%
Human Ether-a-go-go-Related Gene inhibition + 0.7980 79.80%
Micronuclear + 0.6500 65.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8372 83.72%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8154 81.54%
Acute Oral Toxicity (c) III 0.6361 63.61%
Estrogen receptor binding + 0.7709 77.09%
Androgen receptor binding + 0.6444 64.44%
Thyroid receptor binding + 0.6025 60.25%
Glucocorticoid receptor binding + 0.7229 72.29%
Aromatase binding + 0.5688 56.88%
PPAR gamma + 0.7004 70.04%
Honey bee toxicity - 0.7353 73.53%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.7371 73.71%

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 97.54% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.29% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 96.49% 94.75%
CHEMBL3401 O75469 Pregnane X receptor 96.16% 94.73%
CHEMBL2535 P11166 Glucose transporter 95.88% 98.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.83% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.53% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.98% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.44% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.12% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.75% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.43% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.66% 91.07%
CHEMBL4581 P52732 Kinesin-like protein 1 86.48% 93.18%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.81% 89.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.53% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.84% 96.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 83.59% 89.44%
CHEMBL220 P22303 Acetylcholinesterase 83.47% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.42% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.28% 86.33%

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 139585038
LOTUS LTS0170027
wikiData Q77381372