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[(4aS,5R,6S,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 4-bromo-1H-pyrrole-2-carboxylate

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 4aa627e6-fefe-47ee-9987-7047648911be
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
IUPAC Name [(4aS,5R,6S,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 4-bromo-1H-pyrrole-2-carboxylate
SMILES (Canonical) CC1CCC2(C(C1(C)CCC(=CCN3C=[N+](C4=NC=NC(=C43)N)C)C)CCC=C2COC(=O)C5=CC(=CN5)Br)C
SMILES (Isomeric) C[C@H]1CC[C@@]2([C@H]([C@]1(C)CC/C(=C/CN3C=[N+](C4=NC=NC(=C43)N)C)/C)CCC=C2COC(=O)C5=CC(=CN5)Br)C
InChI InChI=1S/C31H41BrN6O2/c1-20(11-14-38-19-37(5)28-26(38)27(33)35-18-36-28)9-12-30(3)21(2)10-13-31(4)22(7-6-8-25(30)31)17-40-29(39)24-15-23(32)16-34-24/h7,11,15-16,18-19,21,25H,6,8-10,12-14,17H2,1-5H3,(H2-,33,34,35,36,39)/p+1/b20-11+/t21-,25-,30+,31-/m0/s1
InChI Key ULTNQKUXFQRXIO-DAYZJRKYSA-O
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H42BrN6O2+
Molecular Weight 610.60 g/mol
Exact Mass 609.25526 g/mol
Topological Polar Surface Area (TPSA) 103.00 Ų
XlogP 7.20
Atomic LogP (AlogP) 6.29
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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BDBM50092807

2D Structure

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2D Structure of [(4aS,5R,6S,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 4-bromo-1H-pyrrole-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8357 83.57%
Caco-2 - 0.8072 80.72%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.4320 43.20%
OATP2B1 inhibitior - 0.7156 71.56%
OATP1B1 inhibitior + 0.8836 88.36%
OATP1B3 inhibitior + 0.9380 93.80%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9898 98.98%
P-glycoprotein inhibitior + 0.7950 79.50%
P-glycoprotein substrate + 0.6707 67.07%
CYP3A4 substrate + 0.7053 70.53%
CYP2C9 substrate - 0.8067 80.67%
CYP2D6 substrate - 0.8911 89.11%
CYP3A4 inhibition - 0.6046 60.46%
CYP2C9 inhibition - 0.5857 58.57%
CYP2C19 inhibition - 0.5626 56.26%
CYP2D6 inhibition - 0.6689 66.89%
CYP1A2 inhibition - 0.5449 54.49%
CYP2C8 inhibition + 0.8109 81.09%
CYP inhibitory promiscuity + 0.8470 84.70%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5212 52.12%
Eye corrosion - 0.9827 98.27%
Eye irritation - 0.9382 93.82%
Skin irritation - 0.7635 76.35%
Skin corrosion - 0.9214 92.14%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8462 84.62%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.6194 61.94%
skin sensitisation - 0.8369 83.69%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.9014 90.14%
Acute Oral Toxicity (c) III 0.5673 56.73%
Estrogen receptor binding + 0.8208 82.08%
Androgen receptor binding + 0.7274 72.74%
Thyroid receptor binding + 0.7008 70.08%
Glucocorticoid receptor binding + 0.8229 82.29%
Aromatase binding + 0.8007 80.07%
PPAR gamma + 0.6632 66.32%
Honey bee toxicity - 0.7027 70.27%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9940 99.40%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.41% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.80% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.92% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.20% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.42% 91.11%
CHEMBL2243 O00519 Anandamide amidohydrolase 92.50% 97.53%
CHEMBL2581 P07339 Cathepsin D 92.32% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.49% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.32% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.33% 95.89%
CHEMBL4208 P20618 Proteasome component C5 90.29% 90.00%
CHEMBL4072 P07858 Cathepsin B 88.75% 93.67%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.24% 92.94%
CHEMBL284 P27487 Dipeptidyl peptidase IV 87.49% 95.69%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.35% 94.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 86.71% 90.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.30% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 84.40% 94.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.77% 99.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.53% 96.90%
CHEMBL202 P00374 Dihydrofolate reductase 82.29% 89.92%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.94% 95.50%
CHEMBL2535 P11166 Glucose transporter 81.60% 98.75%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.73% 95.78%
CHEMBL221 P23219 Cyclooxygenase-1 80.41% 90.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 23427285
LOTUS LTS0030190
wikiData Q105275344