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Phomopsolidone A

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 ee35c710-1888-469b-b66a-73675dd2c0d1
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name [(E,4S,5S)-4,5-dihydroxy-1-(5-oxo-2H-furan-2-yl)hex-2-enyl] (E)-2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC(C=CC(C(C)O)O)C1C=CC(=O)O1
SMILES (Isomeric) C/C=C(\C)/C(=O)OC(/C=C/[C@@H]([C@H](C)O)O)C1C=CC(=O)O1
InChI InChI=1S/C15H20O6/c1-4-9(2)15(19)21-13(6-5-11(17)10(3)16)12-7-8-14(18)20-12/h4-8,10-13,16-17H,1-3H3/b6-5+,9-4+/t10-,11-,12?,13?/m0/s1
InChI Key ZABCZCJKVSSDHF-AYRSGXSMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H20O6
Molecular Weight 296.31 g/mol
Exact Mass 296.12598835 g/mol
Topological Polar Surface Area (TPSA) 93.10 Ų
XlogP 0.80
Atomic LogP (AlogP) 0.64
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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((E,4S,5S)-4,5-dihydroxy-1-(5-oxo-2H-furan-2-yl)hex-2-enyl) (E)-2-methylbut-2-enoate
[(E,4S,5S)-4,5-dihydroxy-1-(5-oxo-2H-furan-2-yl)hex-2-enyl] (E)-2-methylbut-2-enoate
RefChem:173412
(2E,4S,5S)-4,5-Dihydroxy-1-(5-oxo-2,5-dihydrofuran-2-yl)hex-2-en-1-yl (2E)-2-methylbut-2-enoic acid
CHEBI:199563
[(E,4S,5S)-4,5-dihydroxy-1-(5-oxo-2H-uran-2-yl)hex-2-enyl] (E)-2-methylbut-2-enoate

2D Structure

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2D Structure of Phomopsolidone A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9169 91.69%
Caco-2 - 0.5132 51.32%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7371 73.71%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8811 88.11%
OATP1B3 inhibitior + 0.9278 92.78%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.8221 82.21%
P-glycoprotein inhibitior - 0.8612 86.12%
P-glycoprotein substrate - 0.8785 87.85%
CYP3A4 substrate + 0.5199 51.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9001 90.01%
CYP3A4 inhibition - 0.8977 89.77%
CYP2C9 inhibition - 0.7984 79.84%
CYP2C19 inhibition - 0.7628 76.28%
CYP2D6 inhibition - 0.9148 91.48%
CYP1A2 inhibition - 0.7791 77.91%
CYP2C8 inhibition - 0.8881 88.81%
CYP inhibitory promiscuity - 0.8341 83.41%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8667 86.67%
Carcinogenicity (trinary) Non-required 0.4398 43.98%
Eye corrosion - 0.9100 91.00%
Eye irritation - 0.9405 94.05%
Skin irritation - 0.7178 71.78%
Skin corrosion - 0.9244 92.44%
Ames mutagenesis + 0.5063 50.63%
Human Ether-a-go-go-Related Gene inhibition - 0.5150 51.50%
Micronuclear + 0.5700 57.00%
Hepatotoxicity + 0.6660 66.60%
skin sensitisation - 0.7427 74.27%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity - 0.5111 51.11%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity + 0.6897 68.97%
Acute Oral Toxicity (c) IV 0.4930 49.30%
Estrogen receptor binding - 0.5746 57.46%
Androgen receptor binding - 0.7548 75.48%
Thyroid receptor binding - 0.5960 59.60%
Glucocorticoid receptor binding - 0.7442 74.42%
Aromatase binding - 0.6925 69.25%
PPAR gamma - 0.6586 65.86%
Honey bee toxicity - 0.8234 82.34%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.8293 82.93%

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 92.06% 91.11%
CHEMBL2581 P07339 Cathepsin D 90.36% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.57% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.17% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.32% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.72% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.60% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 85.37% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.86% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.25% 85.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.50% 91.07%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.42% 100.00%

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 101876422
LOTUS LTS0215743
wikiData Q75067004