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Janthitrem D

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 2b7c03b3-03e8-4636-a26c-92b8c8d8b46d
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (2S,3R,6S,8R,9S,10R,12S,13S,16S,23S)-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(31),20,27,29-pentaene-9,13-diol
SMILES (Canonical) CC(=C)C1C(C2C3(O2)C(O1)CCC4(C3(CCC5C4(C6=C(C5)C7=C(N6)C=C8C(=C7)CC9C8=CC(OC9(C)C)(C)C)C)O)C)O
SMILES (Isomeric) CC(=C)[C@@H]1[C@@H]([C@@H]2[C@@]3(O2)[C@@H](O1)CC[C@]4([C@]3(CC[C@@H]5[C@@]4(C6=C(C5)C7=C(N6)C=C8C(=C7)C[C@H]9C8=CC(OC9(C)C)(C)C)C)O)C)O
InChI InChI=1S/C37H47NO5/c1-18(2)29-28(39)31-37(42-31)27(41-29)10-11-34(7)35(8)20(9-12-36(34,37)40)15-23-22-13-19-14-25-24(17-32(3,4)43-33(25,5)6)21(19)16-26(22)38-30(23)35/h13,16-17,20,25,27-29,31,38-40H,1,9-12,14-15H2,2-8H3/t20-,25-,27-,28-,29+,31+,34+,35+,36-,37-/m0/s1
InChI Key UXZOBGCWFHHVSB-SAIJFAOISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H47NO5
Molecular Weight 585.80 g/mol
Exact Mass 585.34542360 g/mol
Topological Polar Surface Area (TPSA) 87.20 Ų
XlogP 4.80
Atomic LogP (AlogP) 5.91
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Janthitrem D

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 - 0.7977 79.77%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4103 41.03%
OATP2B1 inhibitior - 0.8551 85.51%
OATP1B1 inhibitior + 0.8452 84.52%
OATP1B3 inhibitior + 0.9348 93.48%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8571 85.71%
BSEP inhibitior + 0.9657 96.57%
P-glycoprotein inhibitior + 0.7536 75.36%
P-glycoprotein substrate + 0.7530 75.30%
CYP3A4 substrate + 0.7187 71.87%
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 + 0.6622 66.22%
CYP inhibitory promiscuity - 0.6925 69.25%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5355 53.55%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9190 91.90%
Skin irritation - 0.7144 71.44%
Skin corrosion - 0.9172 91.72%
Ames mutagenesis - 0.5424 54.24%
Human Ether-a-go-go-Related Gene inhibition - 0.4946 49.46%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.5750 57.50%
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 + 0.5256 52.56%
Acute Oral Toxicity (c) III 0.5368 53.68%
Estrogen receptor binding + 0.8207 82.07%
Androgen receptor binding + 0.7538 75.38%
Thyroid receptor binding + 0.6201 62.01%
Glucocorticoid receptor binding + 0.7718 77.18%
Aromatase binding + 0.7612 76.12%
PPAR gamma + 0.6736 67.36%
Honey bee toxicity - 0.7180 71.80%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5100 51.00%
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
CHEMBL1951 P21397 Monoamine oxidase A 99.73% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.71% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.62% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.05% 89.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 96.01% 97.31%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.33% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.69% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.07% 100.00%
CHEMBL217 P14416 Dopamine D2 receptor 91.48% 95.62%
CHEMBL1937 Q92769 Histone deacetylase 2 89.66% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.97% 94.45%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.74% 93.04%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.47% 96.21%
CHEMBL2581 P07339 Cathepsin D 87.07% 98.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.83% 94.80%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.81% 95.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 86.61% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.20% 94.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.16% 93.40%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.08% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 84.17% 98.59%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.09% 97.28%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 83.93% 91.79%
CHEMBL233 P35372 Mu opioid receptor 83.26% 97.93%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 82.23% 90.95%
CHEMBL226 P30542 Adenosine A1 receptor 82.00% 95.93%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.95% 88.56%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 81.87% 80.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.75% 97.50%
CHEMBL1902 P62942 FK506-binding protein 1A 81.30% 97.05%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.02% 96.00%
CHEMBL1293289 P25440 Bromodomain-containing protein 2 80.53% 86.19%

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 146684229
LOTUS LTS0190581
wikiData Q105281238