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Janthitrem 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 d714ec7d-9a61-4f4a-aeeb-08f2bb2adec7
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (2S,3R,6S,8R,9S,10R,12S,13S,16S,22S,23R)-2,3,24,24,26,26-hexamethyl-8-prop-1-en-2-yl-7,11,25-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.021,29.023,28]dotriaconta-1(18),19,21(29),27,30-pentaene-9,13,22-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H47NO6/c1-17(2)29-28(40)31-37(43-31)25(42-29)10-11-34(7)35(8)18(9-12-36(34,37)41)13-22-20-14-21-19(15-24(20)38-30(22)35)23-16-32(3,4)44-33(5,6)26(23)27(21)39/h14-16,18,25-29,31,38-41H,1,9-13H2,2-8H3/t18-,25-,26+,27+,28-,29+,31+,34+,35+,36-,37-/m0/s1
InChI Key ZHNJCSDFBNOBNM-MUVGSFBYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C37H47NO6
Molecular Weight 601.80 g/mol
Exact Mass 601.34033822 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 5.40
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 1

Synonyms

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73561-89-4
(2S,3R,6S,8R,9S,10R,12S,13S,16S,22S,23R)-2,3,24,24,26,26-hexamethyl-8-prop-1-en-2-yl-7,11,25-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.021,29.023,28]dotriaconta-1(18),19,21(29),27,30-pentaene-9,13,22-triol
AKOS040754827

2D Structure

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2D Structure of Janthitrem A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9870 98.70%
Caco-2 - 0.8079 80.79%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4103 41.03%
OATP2B1 inhibitior - 0.8565 85.65%
OATP1B1 inhibitior + 0.8354 83.54%
OATP1B3 inhibitior + 0.9348 93.48%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8571 85.71%
BSEP inhibitior + 0.9641 96.41%
P-glycoprotein inhibitior + 0.7577 75.77%
P-glycoprotein substrate + 0.7590 75.90%
CYP3A4 substrate + 0.7291 72.91%
CYP2C9 substrate - 0.8134 81.34%
CYP2D6 substrate - 0.7775 77.75%
CYP3A4 inhibition - 0.8268 82.68%
CYP2C9 inhibition - 0.8063 80.63%
CYP2C19 inhibition - 0.7889 78.89%
CYP2D6 inhibition - 0.8990 89.90%
CYP1A2 inhibition + 0.7229 72.29%
CYP2C8 inhibition + 0.7484 74.84%
CYP inhibitory promiscuity - 0.6925 69.25%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5355 53.55%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9121 91.21%
Skin irritation - 0.7144 71.44%
Skin corrosion - 0.9172 91.72%
Ames mutagenesis - 0.5024 50.24%
Human Ether-a-go-go-Related Gene inhibition - 0.5458 54.58%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.7929 79.29%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.5368 53.68%
Estrogen receptor binding + 0.8096 80.96%
Androgen receptor binding + 0.7507 75.07%
Thyroid receptor binding + 0.6156 61.56%
Glucocorticoid receptor binding + 0.7540 75.40%
Aromatase binding + 0.7530 75.30%
PPAR gamma + 0.7063 70.63%
Honey bee toxicity - 0.7011 70.11%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9862 98.62%

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
CHEMBL1163125 O60885 Bromodomain-containing protein 4 98.76% 97.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.58% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.23% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.52% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 96.52% 91.49%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.76% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.51% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.24% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 92.15% 95.93%
CHEMBL2581 P07339 Cathepsin D 92.03% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 92.02% 93.40%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.33% 94.45%
CHEMBL213 P08588 Beta-1 adrenergic receptor 90.31% 95.56%
CHEMBL1902 P62942 FK506-binding protein 1A 88.96% 97.05%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 88.30% 85.49%
CHEMBL1937 Q92769 Histone deacetylase 2 87.97% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.49% 97.25%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 85.23% 80.96%
CHEMBL217 P14416 Dopamine D2 receptor 83.65% 95.62%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.50% 94.80%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.13% 93.04%
CHEMBL255 P29275 Adenosine A2b receptor 82.28% 98.59%
CHEMBL1293289 P25440 Bromodomain-containing protein 2 82.27% 86.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.80% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.71% 88.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.24% 97.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.81% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.70% 97.09%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.44% 80.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.36% 100.00%

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 146684228
LOTUS LTS0058528
wikiData Q105375873