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Xylariol 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 1efaf9bb-8945-4bc9-a7de-249a9e36c039
Taxonomy Benzenoids > Tetralins
IUPAC Name (1R,3S,4R)-4-methoxy-1,2,3,4-tetrahydronaphthalene-1,3,5-triol
SMILES (Canonical) COC1C(CC(C2=C1C(=CC=C2)O)O)O
SMILES (Isomeric) CO[C@H]1[C@H](C[C@H](C2=C1C(=CC=C2)O)O)O
InChI InChI=1S/C11H14O4/c1-15-11-9(14)5-8(13)6-3-2-4-7(12)10(6)11/h2-4,8-9,11-14H,5H2,1H3/t8-,9+,11+/m1/s1
InChI Key SKOOUDDDHRCSDZ-YWVKMMECSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C11H14O4
Molecular Weight 210.23 g/mol
Exact Mass 210.08920892 g/mol
Topological Polar Surface Area (TPSA) 69.90 Ų
XlogP -0.10
Atomic LogP (AlogP) 0.88
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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RefChem:195466
CHEBI:201133
(1R,3S,4R)-4-methoxy-1,2,3,4-tetrahydronaphthalene-1,3,5-triol

2D Structure

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2D Structure of Xylariol B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9820 98.20%
Caco-2 - 0.8477 84.77%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.5114 51.14%
OATP2B1 inhibitior - 0.8572 85.72%
OATP1B1 inhibitior + 0.9457 94.57%
OATP1B3 inhibitior + 0.9551 95.51%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9623 96.23%
P-glycoprotein inhibitior - 0.9522 95.22%
P-glycoprotein substrate - 0.7576 75.76%
CYP3A4 substrate + 0.5411 54.11%
CYP2C9 substrate - 0.7859 78.59%
CYP2D6 substrate + 0.5000 50.00%
CYP3A4 inhibition - 0.6800 68.00%
CYP2C9 inhibition - 0.6352 63.52%
CYP2C19 inhibition - 0.5648 56.48%
CYP2D6 inhibition - 0.8096 80.96%
CYP1A2 inhibition + 0.8027 80.27%
CYP2C8 inhibition - 0.6637 66.37%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5173 51.73%
Eye corrosion - 0.9703 97.03%
Eye irritation - 0.8353 83.53%
Skin irritation + 0.5073 50.73%
Skin corrosion - 0.8311 83.11%
Ames mutagenesis + 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7509 75.09%
Micronuclear + 0.5400 54.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.6137 61.37%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.6589 65.89%
Acute Oral Toxicity (c) III 0.6810 68.10%
Estrogen receptor binding - 0.6550 65.50%
Androgen receptor binding - 0.5592 55.92%
Thyroid receptor binding - 0.5713 57.13%
Glucocorticoid receptor binding - 0.7676 76.76%
Aromatase binding - 0.9142 91.42%
PPAR gamma - 0.4945 49.45%
Honey bee toxicity - 0.9091 90.91%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.6467 64.67%

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 96.61% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.52% 96.09%
CHEMBL2581 P07339 Cathepsin D 90.80% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.30% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.08% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 84.01% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.91% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.76% 94.45%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139584237
LOTUS LTS0150798
wikiData Q77281350