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Massarilactone 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 6a1c9774-f638-412c-a3a2-febf26b5919c
Taxonomy Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
IUPAC Name (2S,3R,4S,7S)-3,4-dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,4,7-tetrahydrofuro[3,4-b]pyran-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H14O5/c1-3-4-6-8(12)9(13)7-10(16-6)5(2)15-11(7)14/h3-6,8-9,12-13H,1-2H3/b4-3+/t5-,6-,8-,9-/m0/s1
InChI Key DXUWKSUWEMSKDA-MHLXCEJISA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C11H14O5
Molecular Weight 226.23 g/mol
Exact Mass 226.08412354 g/mol
Topological Polar Surface Area (TPSA) 76.00 Ų
XlogP -0.50
Atomic LogP (AlogP) -0.12
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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AKOS040735063
(2S,3R,4S,7S)-3,4-Dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,4,7-tetrahydrofuro[3,4-b]pyran-5-one
334022-96-7

2D Structure

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2D Structure of Massarilactone B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9578 95.78%
Caco-2 - 0.8173 81.73%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.7218 72.18%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8963 89.63%
OATP1B3 inhibitior + 0.9546 95.46%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.8838 88.38%
P-glycoprotein inhibitior - 0.9333 93.33%
P-glycoprotein substrate - 0.9022 90.22%
CYP3A4 substrate - 0.5330 53.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8737 87.37%
CYP3A4 inhibition - 0.7827 78.27%
CYP2C9 inhibition - 0.8281 82.81%
CYP2C19 inhibition - 0.7740 77.40%
CYP2D6 inhibition - 0.8932 89.32%
CYP1A2 inhibition - 0.7229 72.29%
CYP2C8 inhibition - 0.9670 96.70%
CYP inhibitory promiscuity - 0.7882 78.82%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Danger 0.4159 41.59%
Eye corrosion - 0.9437 94.37%
Eye irritation - 0.9207 92.07%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9128 91.28%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7511 75.11%
Micronuclear + 0.6300 63.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.7781 77.81%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.6651 66.51%
Acute Oral Toxicity (c) III 0.3094 30.94%
Estrogen receptor binding - 0.6481 64.81%
Androgen receptor binding - 0.7026 70.26%
Thyroid receptor binding - 0.5373 53.73%
Glucocorticoid receptor binding - 0.5230 52.30%
Aromatase binding - 0.8202 82.02%
PPAR gamma - 0.5205 52.05%
Honey bee toxicity - 0.9158 91.58%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.8141 81.41%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.21% 95.56%
CHEMBL2581 P07339 Cathepsin D 87.48% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.86% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.13% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 82.40% 94.73%

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 10105097
LOTUS LTS0120523
wikiData Q77625206