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Phomoxin

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 d0d6c71a-96b5-4d0d-b108-a17dff13f742
Taxonomy Organic acids and derivatives > Organic carbonic acids and derivatives > Carbonic acid diesters
IUPAC Name (3aR,4S,5S,7aS)-7-[(E)-hept-1-enyl]-4,5-dihydroxy-6-(hydroxymethyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H22O6/c1-2-3-4-5-6-7-9-10(8-16)11(17)12(18)14-13(9)20-15(19)21-14/h6-7,11-14,16-18H,2-5,8H2,1H3/b7-6+/t11-,12-,13-,14+/m0/s1
InChI Key ZDKCZSBZBVIVCB-BALZYMCLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C15H22O6
Molecular Weight 298.33 g/mol
Exact Mass 298.14163842 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.05
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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7-Hept-1-enyl-4,5-dihydroxy-6-hydroxymethyl-3a,4,5,7a-tetrahydro-benzo[1,3]dioxol-2-one
1,3-benzodioxol-2-one, 7-[(1E)-1-heptenyl]-3a,4,5,7a-tetrahydro-4,5-dihydroxy-6-(hydroxymethyl)-, (3aR,4S,5S,7aS)-
InChI=1/C15H22O6/c1-2-3-4-5-6-7-9-10(8-16)11(17)12(18)14-13(9)20-15(19)21-14/h6-7,11-14,16-18H,2-5,8H2,1H3/b7-6+/t11-,12-,13-,14+/m0/s
rel-(3aR,4S,5S,7aS)-7-[(1E)-hept-1-en-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one

2D Structure

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2D Structure of Phomoxin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9419 94.19%
Caco-2 - 0.8055 80.55%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.6938 69.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7964 79.64%
OATP1B3 inhibitior + 0.9502 95.02%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.9268 92.68%
P-glycoprotein inhibitior - 0.9105 91.05%
P-glycoprotein substrate - 0.7798 77.98%
CYP3A4 substrate + 0.5240 52.40%
CYP2C9 substrate - 0.8042 80.42%
CYP2D6 substrate - 0.7647 76.47%
CYP3A4 inhibition - 0.7921 79.21%
CYP2C9 inhibition - 0.7613 76.13%
CYP2C19 inhibition - 0.7236 72.36%
CYP2D6 inhibition - 0.8506 85.06%
CYP1A2 inhibition - 0.6317 63.17%
CYP2C8 inhibition - 0.8053 80.53%
CYP inhibitory promiscuity - 0.6528 65.28%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5911 59.11%
Eye corrosion - 0.9835 98.35%
Eye irritation - 0.9092 90.92%
Skin irritation - 0.6570 65.70%
Skin corrosion - 0.9299 92.99%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4832 48.32%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.8321 83.21%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.6040 60.40%
Acute Oral Toxicity (c) III 0.5410 54.10%
Estrogen receptor binding + 0.5641 56.41%
Androgen receptor binding - 0.6436 64.36%
Thyroid receptor binding - 0.5481 54.81%
Glucocorticoid receptor binding + 0.6790 67.90%
Aromatase binding - 0.7640 76.40%
PPAR gamma - 0.5452 54.52%
Honey bee toxicity - 0.9270 92.70%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity + 0.6663 66.63%
Fish aquatic toxicity + 0.9772 97.72%

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
CHEMBL230 P35354 Cyclooxygenase-2 97.52% 89.63%
CHEMBL2581 P07339 Cathepsin D 96.27% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.87% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.33% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.55% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 88.86% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.33% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.98% 96.09%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 85.03% 92.08%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.84% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.47% 89.00%
CHEMBL1781 P11387 DNA topoisomerase I 81.03% 97.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.90% 99.23%

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 641689
LOTUS LTS0009290
wikiData Q105372313