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9-(6-amino-9-methylpurin-9-ium-7-yl)-3,7-dimethyl-1-[(1R,6S)-1,2,6-trimethylcyclohex-2-en-1-yl]non-7-en-3-ol

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 543c9b68-3f6c-4da0-a21b-93d0766850ca
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name 9-(6-amino-9-methylpurin-9-ium-7-yl)-3,7-dimethyl-1-[(1R,6S)-1,2,6-trimethylcyclohex-2-en-1-yl]non-7-en-3-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H42N5O/c1-19(12-16-31-18-30(6)24-22(31)23(27)28-17-29-24)9-8-13-25(4,32)14-15-26(5)20(2)10-7-11-21(26)3/h10,12,17-18,21,32H,7-9,11,13-16H2,1-6H3,(H2,27,28,29)/q+1/t21-,25?,26-/m0/s1
InChI Key QKGAKHQEDUDTBE-BYGDIKGKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H42N5O+
Molecular Weight 440.60 g/mol
Exact Mass 440.33893598 g/mol
Topological Polar Surface Area (TPSA) 80.80 Ų
XlogP 5.10
Atomic LogP (AlogP) 4.87
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9-(6-amino-9-methylpurin-9-ium-7-yl)-3,7-dimethyl-1-[(1R,6S)-1,2,6-trimethylcyclohex-2-en-1-yl]non-7-en-3-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9069 90.69%
Caco-2 - 0.6596 65.96%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Nucleus 0.6686 66.86%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8897 88.97%
OATP1B3 inhibitior + 0.9422 94.22%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9474 94.74%
P-glycoprotein inhibitior + 0.6532 65.32%
P-glycoprotein substrate + 0.6858 68.58%
CYP3A4 substrate + 0.6624 66.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8789 87.89%
CYP3A4 inhibition - 0.8332 83.32%
CYP2C9 inhibition - 0.7834 78.34%
CYP2C19 inhibition - 0.7725 77.25%
CYP2D6 inhibition - 0.7519 75.19%
CYP1A2 inhibition - 0.7263 72.63%
CYP2C8 inhibition + 0.7000 70.00%
CYP inhibitory promiscuity - 0.6072 60.72%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5419 54.19%
Eye corrosion - 0.9847 98.47%
Eye irritation - 0.9471 94.71%
Skin irritation - 0.7570 75.70%
Skin corrosion - 0.9081 90.81%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7328 73.28%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8449 84.49%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8906 89.06%
Acute Oral Toxicity (c) III 0.5645 56.45%
Estrogen receptor binding + 0.7533 75.33%
Androgen receptor binding + 0.6385 63.85%
Thyroid receptor binding + 0.7975 79.75%
Glucocorticoid receptor binding + 0.7622 76.22%
Aromatase binding + 0.7842 78.42%
PPAR gamma + 0.7439 74.39%
Honey bee toxicity - 0.8598 85.98%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9027 90.27%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.46% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.80% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 93.51% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.46% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.11% 86.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 92.67% 91.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.06% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.74% 92.94%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.07% 96.90%
CHEMBL2581 P07339 Cathepsin D 86.96% 98.95%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.28% 92.86%
CHEMBL4072 P07858 Cathepsin B 85.78% 93.67%
CHEMBL3401 O75469 Pregnane X receptor 85.70% 94.73%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.35% 93.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.09% 100.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.91% 90.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.77% 95.56%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 83.10% 95.52%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.93% 99.17%
CHEMBL4208 P20618 Proteasome component C5 82.86% 90.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.80% 97.53%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.77% 97.21%
CHEMBL284 P27487 Dipeptidyl peptidase IV 81.61% 95.69%
CHEMBL4330 Q9NS75 Cysteinyl leukotriene receptor 2 81.16% 98.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.84% 94.78%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.32% 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 163195414
LOTUS LTS0271396
wikiData Q105223091