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Chartarlactam 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 bfa6e785-fb86-4f86-8ab0-ea0975b4d0f4
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones > Phthalimides
IUPAC Name (3R,4aS,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-furo[2,3-e]isoindole]-6',8'-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H29NO5/c1-11-5-6-15-21(2,3)16(26)7-8-22(15,4)23(11)10-13-14(25)9-12-17(18(13)29-23)20(28)24-19(12)27/h9,11,15-16,25-26H,5-8,10H2,1-4H3,(H,24,27,28)/t11-,15+,16-,22+,23-/m1/s1
InChI Key JGLXRTLGZYXTLO-NMBLNHEASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H29NO5
Molecular Weight 399.50 g/mol
Exact Mass 399.20457303 g/mol
Topological Polar Surface Area (TPSA) 95.90 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.18
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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(3R,4aS,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-furo[2,3-e]isoindole]-6',8'-dione
(3R,4aS,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro(2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-furo(2,3-e)isoindole)-6',8'-dione
RefChem:125039
1528745-88-1
orb1682964
CHEMBL3104964
CHEBI:208770
AKOS040761481
CS-0149547
H63204
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Chartarlactam A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9921 99.21%
Caco-2 - 0.5292 52.92%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.8001 80.01%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8675 86.75%
OATP1B3 inhibitior + 0.9087 90.87%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7143 71.43%
BSEP inhibitior - 0.5824 58.24%
P-glycoprotein inhibitior - 0.5941 59.41%
P-glycoprotein substrate - 0.6437 64.37%
CYP3A4 substrate + 0.6743 67.43%
CYP2C9 substrate - 0.7816 78.16%
CYP2D6 substrate - 0.7882 78.82%
CYP3A4 inhibition - 0.7964 79.64%
CYP2C9 inhibition - 0.7926 79.26%
CYP2C19 inhibition - 0.7623 76.23%
CYP2D6 inhibition - 0.9271 92.71%
CYP1A2 inhibition - 0.6989 69.89%
CYP2C8 inhibition + 0.4761 47.61%
CYP inhibitory promiscuity - 0.8242 82.42%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5035 50.35%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.8754 87.54%
Skin irritation - 0.7780 77.80%
Skin corrosion - 0.9255 92.55%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4947 49.47%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8572 85.72%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6146 61.46%
Acute Oral Toxicity (c) III 0.5336 53.36%
Estrogen receptor binding + 0.8070 80.70%
Androgen receptor binding + 0.6996 69.96%
Thyroid receptor binding + 0.5885 58.85%
Glucocorticoid receptor binding + 0.8621 86.21%
Aromatase binding + 0.7693 76.93%
PPAR gamma + 0.7658 76.58%
Honey bee toxicity - 0.8315 83.15%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9713 97.13%

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 98.80% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.50% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.87% 93.40%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.42% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.41% 95.56%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 91.85% 95.64%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 91.78% 88.84%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.66% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.28% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.06% 96.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.93% 92.88%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.70% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.70% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 88.65% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.88% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.68% 92.94%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.92% 93.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.48% 90.71%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.26% 85.11%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 84.48% 86.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.25% 96.38%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.10% 96.21%
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 83.77% 95.72%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.01% 96.77%
CHEMBL1937 Q92769 Histone deacetylase 2 81.73% 94.75%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.37% 91.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.08% 99.23%
CHEMBL3045 P05771 Protein kinase C beta 80.94% 97.63%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.25% 82.69%

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 76328314
LOTUS LTS0067993
wikiData Q77517854