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Gnemonol 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 449e9326-267e-458f-ad7a-d3c3669563c5
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name 5-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C56H42O12/c57-36-11-3-28(4-12-36)1-2-29-19-42(63)51-45(20-29)66-55(31-7-15-38(59)16-8-31)49(51)34-23-44(65)53-47(25-34)68-56(32-9-17-39(60)18-10-32)50(53)35-24-43(64)52-46(26-35)67-54(30-5-13-37(58)14-6-30)48(52)33-21-40(61)27-41(62)22-33/h1-27,48-50,54-65H/b2-1+/t48-,49-,50-,54+,55+,56+/m0/s1
InChI Key ZVULRZLKHBBDMD-UXGYSEAKSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C56H42O12
Molecular Weight 906.90 g/mol
Exact Mass 906.26762677 g/mol
Topological Polar Surface Area (TPSA) 210.00 Ų
XlogP 10.00
Atomic LogP (AlogP) 11.00
H-Bond Acceptor 12
H-Bond Donor 9
Rotatable Bonds 8

Synonyms

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462636-74-4
5-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
AKOS040734896
FS-7756

2D Structure

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2D Structure of Gnemonol B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9881 98.81%
Caco-2 - 0.8750 87.50%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5535 55.35%
OATP2B1 inhibitior - 0.5664 56.64%
OATP1B1 inhibitior + 0.8450 84.50%
OATP1B3 inhibitior + 0.8015 80.15%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7818 78.18%
P-glycoprotein inhibitior + 0.7251 72.51%
P-glycoprotein substrate - 0.9283 92.83%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate + 0.6202 62.02%
CYP2D6 substrate + 0.3681 36.81%
CYP3A4 inhibition + 0.6476 64.76%
CYP2C9 inhibition + 0.9283 92.83%
CYP2C19 inhibition + 0.8370 83.70%
CYP2D6 inhibition - 0.8256 82.56%
CYP1A2 inhibition + 0.8993 89.93%
CYP2C8 inhibition + 0.7194 71.94%
CYP inhibitory promiscuity + 0.9650 96.50%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Danger 0.4413 44.13%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.8739 87.39%
Skin irritation + 0.5125 51.25%
Skin corrosion - 0.9324 93.24%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7852 78.52%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.6013 60.13%
skin sensitisation - 0.6900 69.00%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity - 0.5111 51.11%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity + 0.5198 51.98%
Acute Oral Toxicity (c) II 0.4136 41.36%
Estrogen receptor binding + 0.7427 74.27%
Androgen receptor binding + 0.7952 79.52%
Thyroid receptor binding + 0.6246 62.46%
Glucocorticoid receptor binding + 0.5988 59.88%
Aromatase binding + 0.5378 53.78%
PPAR gamma + 0.7140 71.40%
Honey bee toxicity - 0.8225 82.25%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9801 98.01%

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 98.45% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.49% 91.49%
CHEMBL3194 P02766 Transthyretin 94.04% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.86% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.25% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 87.56% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.82% 97.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.79% 93.99%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.94% 96.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.52% 89.67%

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.
Gnetum gnemon

Cross-Links

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PubChem 16148652
LOTUS LTS0040199
wikiData Q105384666