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Curtachalasin N

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 b52b899d-c12b-47d3-a303-220bac8048a6
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
IUPAC Name (1R,2R,3R,4R,5S,6S,8S,14R,15S)-5-acetyl-15-benzyl-2,4,5-trihydroxy-6,12,13-trimethyl-16-azatetracyclo[8.7.0.01,14.03,8]heptadeca-9,12-diene-11,17-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H33NO6/c1-13-10-18-12-19-23(31)15(3)14(2)22-20(11-17-8-6-5-7-9-17)29-26(34)27(19,22)24(32)21(18)25(33)28(13,35)16(4)30/h5-9,12-13,18,20-22,24-25,32-33,35H,10-11H2,1-4H3,(H,29,34)/t13-,18-,20-,21+,22-,24+,25+,27-,28+/m0/s1
InChI Key AXICCLNAOAYGGU-HUUFCUPOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H33NO6
Molecular Weight 479.60 g/mol
Exact Mass 479.23078777 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.50
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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(1R,2R,3R,4R,5S,6S,8S,14R,15S)-5-acetyl-15-benzyl-2,4,5-trihydroxy-6,12,13-trimethyl-16-azatetracyclo[8.7.0.01,14.03,8]heptadeca-9,12-diene-11,17-dione
(1R,2R,3R,4R,5S,6S,8S,14R,15S)-5-acetyl-15-benzyl-2,4,5-trihydroxy-6,12,13-trimethyl-16-azatetracyclo(8.7.0.01,14.03,8)heptadeca-9,12-diene-11,17-dione
RefChem:128908
CHEBI:227035

2D Structure

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2D Structure of Curtachalasin N

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9789 97.89%
Caco-2 - 0.7557 75.57%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Plasma membrane 0.5088 50.88%
OATP2B1 inhibitior - 0.8555 85.55%
OATP1B1 inhibitior + 0.8904 89.04%
OATP1B3 inhibitior + 0.9411 94.11%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9305 93.05%
P-glycoprotein inhibitior - 0.6663 66.63%
P-glycoprotein substrate + 0.6261 62.61%
CYP3A4 substrate + 0.6586 65.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8828 88.28%
CYP3A4 inhibition - 0.9198 91.98%
CYP2C9 inhibition - 0.7632 76.32%
CYP2C19 inhibition - 0.7746 77.46%
CYP2D6 inhibition - 0.8749 87.49%
CYP1A2 inhibition - 0.8282 82.82%
CYP2C8 inhibition + 0.5261 52.61%
CYP inhibitory promiscuity + 0.5633 56.33%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4302 43.02%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9647 96.47%
Skin irritation - 0.7424 74.24%
Skin corrosion - 0.9287 92.87%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6597 65.97%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5694 56.94%
skin sensitisation - 0.8395 83.95%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6557 65.57%
Acute Oral Toxicity (c) III 0.3589 35.89%
Estrogen receptor binding + 0.6541 65.41%
Androgen receptor binding + 0.7024 70.24%
Thyroid receptor binding + 0.5561 55.61%
Glucocorticoid receptor binding + 0.7234 72.34%
Aromatase binding + 0.5315 53.15%
PPAR gamma + 0.6717 67.17%
Honey bee toxicity - 0.8095 80.95%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9098 90.98%

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 98.61% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.35% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.87% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.85% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.79% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.78% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.39% 97.64%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.71% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.49% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.42% 96.95%
CHEMBL221 P23219 Cyclooxygenase-1 81.37% 90.17%

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 146682289
LOTUS LTS0243465
wikiData Q104920570