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Phyllamyricoside B

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 18c70b06-b618-4637-a44b-191a7b54086e
Taxonomy Lignans, neolignans and related compounds > Lignan glycosides
IUPAC Name (2S,3R,4S,5S,6R)-2-[4-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H30O12/c1-34-18-6-13-14(7-19(18)35-2)26(39-27-25(33)24(32)23(31)21(10-30)38-27)16(9-29)15(8-28)22(13)12-3-4-17-20(5-12)37-11-36-17/h3-7,21,23-25,27-33H,8-11H2,1-2H3/t21-,23-,24+,25-,27+/m1/s1
InChI Key MKGXQOJRVYDQIO-FOORKGQUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H30O12
Molecular Weight 546.50 g/mol
Exact Mass 546.17372639 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 0.42
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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CHEMBL468664
(2R,3R,4S,5S,6R)-6-(4-Benzo[1,3]dioxol-5-yl-2,3-bis-hydroxymethyl-6,7-dimethoxy-naphthalen-1-yloxymethyl)-tetrahydro-pyran-2,3,4,5-tetraol
(2S,3R,4S,5S,6R)-2-[[4-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-6,7-dimethoxy-1-naphthyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

2D Structure

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2D Structure of Phyllamyricoside B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4585 45.85%
Caco-2 - 0.7884 78.84%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6315 63.15%
OATP2B1 inhibitior - 0.8598 85.98%
OATP1B1 inhibitior + 0.8734 87.34%
OATP1B3 inhibitior + 0.9678 96.78%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7662 76.62%
P-glycoprotein inhibitior - 0.4450 44.50%
P-glycoprotein substrate - 0.7042 70.42%
CYP3A4 substrate + 0.6025 60.25%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7679 76.79%
CYP3A4 inhibition - 0.5557 55.57%
CYP2C9 inhibition - 0.8213 82.13%
CYP2C19 inhibition - 0.7080 70.80%
CYP2D6 inhibition - 0.8259 82.59%
CYP1A2 inhibition - 0.8683 86.83%
CYP2C8 inhibition + 0.6124 61.24%
CYP inhibitory promiscuity + 0.6640 66.40%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5470 54.70%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9190 91.90%
Skin irritation - 0.8202 82.02%
Skin corrosion - 0.9464 94.64%
Ames mutagenesis + 0.5763 57.63%
Human Ether-a-go-go-Related Gene inhibition + 0.8098 80.98%
Micronuclear + 0.6859 68.59%
Hepatotoxicity - 0.7552 75.52%
skin sensitisation - 0.8820 88.20%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8677 86.77%
Acute Oral Toxicity (c) III 0.7271 72.71%
Estrogen receptor binding + 0.7695 76.95%
Androgen receptor binding + 0.6192 61.92%
Thyroid receptor binding + 0.5517 55.17%
Glucocorticoid receptor binding + 0.6130 61.30%
Aromatase binding + 0.5934 59.34%
PPAR gamma + 0.6427 64.27%
Honey bee toxicity - 0.7615 76.15%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5849 58.49%
Fish aquatic toxicity + 0.8382 83.82%

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 98.56% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.52% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.98% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 95.18% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.08% 96.77%
CHEMBL2581 P07339 Cathepsin D 93.93% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.41% 89.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 91.98% 89.62%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.91% 94.80%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.90% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.20% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.05% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.73% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.40% 97.09%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.52% 95.78%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.40% 92.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.85% 99.17%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 84.53% 82.67%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 84.43% 94.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.22% 95.89%
CHEMBL3438 Q05513 Protein kinase C zeta 83.84% 88.48%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.39% 100.00%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 83.15% 92.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.64% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.34% 96.21%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 81.51% 96.09%

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 477163
LOTUS LTS0138496
wikiData Q105165985