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Phyllamyricoside 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 4d20979b-8284-4dd0-8749-c3a4634cbae9
Taxonomy Lignans, neolignans and related compounds > Lignan glycosides
IUPAC Name (2S,3R,4S,5S,6R)-2-[4-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-6,7-dimethoxy-3-methylnaphthalen-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1=C(C2=CC(=C(C=C2C(=C1CO)OC3C(C(C(C(O3)CO)O)O)O)OC)OC)C4=CC(=C(C=C4)O)OC
SMILES (Isomeric) CC1=C(C2=CC(=C(C=C2C(=C1CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)OC)C4=CC(=C(C=C4)O)OC
InChI InChI=1S/C27H32O11/c1-12-16(10-28)26(38-27-25(33)24(32)23(31)21(11-29)37-27)15-9-20(36-4)19(35-3)8-14(15)22(12)13-5-6-17(30)18(7-13)34-2/h5-9,21,23-25,27-33H,10-11H2,1-4H3/t21-,23-,24+,25-,27+/m1/s1
InChI Key MGFMYEVCYMGWRS-FOORKGQUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H32O11
Molecular Weight 532.50 g/mol
Exact Mass 532.19446183 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 1.22
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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CHEMBL512793
(2S,3R,4S,5S,6R)-2-[[4-(4-hydroxy-3-methoxy-phenyl)-2-(hydroxymethyl)-6,7-dimethoxy-3-methyl-1-naphthyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
(2S,3R,4S,5S,6R)-2-[4-(4-Hydroxy-3-methoxy-phenyl)-2-hydroxymethyl-6,7-dimethoxy-3-methyl-naphthalen-1-yloxy]-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol

2D Structure

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2D Structure of Phyllamyricoside C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5609 56.09%
Caco-2 - 0.8052 80.52%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5041 50.41%
OATP2B1 inhibitior - 0.8607 86.07%
OATP1B1 inhibitior + 0.8459 84.59%
OATP1B3 inhibitior + 0.9602 96.02%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7226 72.26%
P-glycoprotein inhibitior - 0.5151 51.51%
P-glycoprotein substrate - 0.7202 72.02%
CYP3A4 substrate + 0.6035 60.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7872 78.72%
CYP3A4 inhibition - 0.9692 96.92%
CYP2C9 inhibition - 0.9024 90.24%
CYP2C19 inhibition - 0.8769 87.69%
CYP2D6 inhibition - 0.9312 93.12%
CYP1A2 inhibition - 0.8146 81.46%
CYP2C8 inhibition + 0.7993 79.93%
CYP inhibitory promiscuity - 0.7101 71.01%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6910 69.10%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9124 91.24%
Skin irritation - 0.8417 84.17%
Skin corrosion - 0.9594 95.94%
Ames mutagenesis + 0.5363 53.63%
Human Ether-a-go-go-Related Gene inhibition + 0.7434 74.34%
Micronuclear + 0.5259 52.59%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.9310 93.10%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.9439 94.39%
Acute Oral Toxicity (c) III 0.6868 68.68%
Estrogen receptor binding + 0.7660 76.60%
Androgen receptor binding + 0.5698 56.98%
Thyroid receptor binding + 0.6479 64.79%
Glucocorticoid receptor binding + 0.6279 62.79%
Aromatase binding + 0.5883 58.83%
PPAR gamma + 0.6945 69.45%
Honey bee toxicity - 0.8322 83.22%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8090 80.90%

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 98.64% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.62% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.28% 99.15%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.63% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.08% 96.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.87% 96.21%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.52% 86.92%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 91.40% 89.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.90% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.62% 89.00%
CHEMBL2581 P07339 Cathepsin D 89.36% 98.95%
CHEMBL1907 P15144 Aminopeptidase N 88.14% 93.31%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.03% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.35% 92.62%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 87.19% 91.79%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 87.14% 94.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.43% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.75% 96.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.66% 97.36%
CHEMBL3438 Q05513 Protein kinase C zeta 82.41% 88.48%
CHEMBL4355 O14976 Serine/threonine-protein kinase GAK 82.41% 89.32%
CHEMBL3401 O75469 Pregnane X receptor 81.85% 94.73%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.04% 95.78%
CHEMBL1951 P21397 Monoamine oxidase A 80.48% 91.49%
CHEMBL220 P22303 Acetylcholinesterase 80.45% 94.45%

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 477164
LOTUS LTS0115186
wikiData Q105163283