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Diolmycin B2

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 26a6d7f3-ebd2-4d7f-8ae9-19c6cbb198d7
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (2S,3S)-1,4-bis(4-hydroxyphenyl)butane-2,3-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C16H18O4/c17-13-5-1-11(2-6-13)9-15(19)16(20)10-12-3-7-14(18)8-4-12/h1-8,15-20H,9-10H2/t15-,16-/m0/s1
InChI Key HSXZRJJGRJUHLX-HOTGVXAUSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C16H18O4
Molecular Weight 274.31 g/mol
Exact Mass 274.12050905 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 2.20
Atomic LogP (AlogP) 1.60
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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(2S,3S)-1,4-bis(4-hydroxyphenyl)butane-2,3-diol
SCHEMBL15928032

2D Structure

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2D Structure of Diolmycin B2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9629 96.29%
Caco-2 - 0.6723 67.23%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8469 84.69%
OATP2B1 inhibitior - 0.8600 86.00%
OATP1B1 inhibitior + 0.9257 92.57%
OATP1B3 inhibitior + 0.8883 88.83%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.6764 67.64%
P-glycoprotein inhibitior - 0.8622 86.22%
P-glycoprotein substrate - 0.9468 94.68%
CYP3A4 substrate - 0.7685 76.85%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate + 0.4069 40.69%
CYP3A4 inhibition - 0.8100 81.00%
CYP2C9 inhibition - 0.8857 88.57%
CYP2C19 inhibition - 0.7818 78.18%
CYP2D6 inhibition - 0.9242 92.42%
CYP1A2 inhibition - 0.7589 75.89%
CYP2C8 inhibition - 0.8624 86.24%
CYP inhibitory promiscuity - 0.8416 84.16%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.5382 53.82%
Eye corrosion - 0.9738 97.38%
Eye irritation + 0.8565 85.65%
Skin irritation - 0.6303 63.03%
Skin corrosion - 0.9414 94.14%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6560 65.60%
Micronuclear + 0.5059 50.59%
Hepatotoxicity + 0.6213 62.13%
skin sensitisation + 0.6732 67.32%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.5392 53.92%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity - 0.7679 76.79%
Acute Oral Toxicity (c) III 0.8646 86.46%
Estrogen receptor binding + 0.7991 79.91%
Androgen receptor binding + 0.7343 73.43%
Thyroid receptor binding + 0.5946 59.46%
Glucocorticoid receptor binding + 0.6021 60.21%
Aromatase binding + 0.6448 64.48%
PPAR gamma + 0.7483 74.83%
Honey bee toxicity - 0.9254 92.54%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9246 92.46%

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
CHEMBL2581 P07339 Cathepsin D 95.03% 98.95%
CHEMBL242 Q92731 Estrogen receptor beta 91.44% 98.35%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.86% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.16% 96.09%
CHEMBL301 P24941 Cyclin-dependent kinase 2 85.76% 91.23%
CHEMBL1944 P08473 Neprilysin 85.65% 92.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.92% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.09% 99.17%

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.
There are no matching plants.

Cross-Links

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PubChem 10061890
LOTUS LTS0048214
wikiData Q75069371