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Phomopsichalasin F

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 dfe87bc9-504b-4ac1-9de3-808b0f066be3
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindoles
IUPAC Name (1R,2S,3E,5R,7R,9E,11R,14R,15S,16R)-2-hydroxy-16-[(4-hydroxyphenyl)methyl]-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-18-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H37NO3/c1-17-6-5-7-22-15-19(3)20(4)26-24(16-21-9-11-23(30)12-10-21)29-27(32)28(22,26)25(31)13-8-18(2)14-17/h5,7-13,15,17-18,20,22,24-26,30-31H,6,14,16H2,1-4H3,(H,29,32)/b7-5+,13-8+/t17-,18+,20+,22-,24-,25+,26-,28+/m1/s1
InChI Key OJKVESLEWZFBOU-RZZSMUKNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H37NO3
Molecular Weight 435.60 g/mol
Exact Mass 435.27734404 g/mol
Topological Polar Surface Area (TPSA) 69.60 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.79
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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(1R,2S,3E,5R,7R,9E,11R,14R,15S,16R)-2-hydroxy-16-[(4-hydroxyphenyl)methyl]-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-18-one
(1R,2S,3E,5R,7R,9E,11R,14R,15S,16R)-2-hydroxy-16-((4-hydroxyphenyl)methyl)-5,7,13,14-tetramethyl-17-azatricyclo(9.7.0.01,15)octadeca-3,9,12-trien-18-one
(1S,2R,3E,5S,7S,9E,11S,14S,15R,16S)-2-hydroxy-16-((4-hydroxyphenyl)methyl)-5,7,13,14-tetramethyl-17-azatricyclo(9.7.0.01,15)octadeca-3,9,12-trien-18-one
(1S,2R,3E,5S,7S,9E,11S,14S,15R,16S)-2-hydroxy-16-[(4-hydroxyphenyl)methyl]-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-18-one
RefChem:173378
CHEBI:221676

2D Structure

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2D Structure of Phomopsichalasin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.6548 65.48%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Plasma membrane 0.5277 52.77%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8325 83.25%
OATP1B3 inhibitior + 0.9449 94.49%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9063 90.63%
P-glycoprotein inhibitior - 0.5120 51.20%
P-glycoprotein substrate + 0.7630 76.30%
CYP3A4 substrate + 0.6609 66.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7729 77.29%
CYP3A4 inhibition - 0.8056 80.56%
CYP2C9 inhibition + 0.5765 57.65%
CYP2C19 inhibition - 0.5557 55.57%
CYP2D6 inhibition - 0.8368 83.68%
CYP1A2 inhibition - 0.5865 58.65%
CYP2C8 inhibition + 0.5631 56.31%
CYP inhibitory promiscuity + 0.8862 88.62%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9223 92.23%
Carcinogenicity (trinary) Non-required 0.4042 40.42%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9738 97.38%
Skin irritation - 0.7801 78.01%
Skin corrosion - 0.9329 93.29%
Ames mutagenesis - 0.6454 64.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6939 69.39%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.5434 54.34%
skin sensitisation - 0.7987 79.87%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7694 76.94%
Acute Oral Toxicity (c) III 0.3908 39.08%
Estrogen receptor binding + 0.7115 71.15%
Androgen receptor binding + 0.7159 71.59%
Thyroid receptor binding + 0.7029 70.29%
Glucocorticoid receptor binding + 0.7755 77.55%
Aromatase binding + 0.7051 70.51%
PPAR gamma + 0.7217 72.17%
Honey bee toxicity - 0.7384 73.84%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.8665 86.65%

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 98.24% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.98% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.67% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.04% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.37% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.36% 97.09%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 89.02% 90.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.95% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.46% 85.14%
CHEMBL3045 P05771 Protein kinase C beta 86.07% 97.63%
CHEMBL2996 Q05655 Protein kinase C delta 84.66% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.24% 95.89%
CHEMBL4208 P20618 Proteasome component C5 84.22% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.11% 95.89%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.82% 85.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.67% 90.08%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.00% 94.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.16% 85.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.38% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.22% 86.33%

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 139587616
LOTUS LTS0113080
wikiData Q77570398