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(2R,4As,5R,6S,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-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 9766c6a1-575e-4c2f-b4c9-2431c70ce66b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
IUPAC Name (2R,4aS,5R,6S,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-ol
SMILES (Canonical) CC1CCC2(C(C1(C)CCC(=CCN3C=[N+](C4=NC=NC(=C43)N)C)C)CCC(C2=C)O)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)CC[C@H](C2=C)O)C
InChI InChI=1S/C26H40N5O/c1-17(11-14-31-16-30(6)24-22(31)23(27)28-15-29-24)9-12-25(4)18(2)10-13-26(5)19(3)20(32)7-8-21(25)26/h11,15-16,18,20-21,32H,3,7-10,12-14H2,1-2,4-6H3,(H2,27,28,29)/q+1/b17-11+/t18-,20+,21-,25+,26-/m0/s1
InChI Key VVRFXPZHQHNJQY-SCPKEGHCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H40N5O+
Molecular Weight 438.60 g/mol
Exact Mass 438.32328592 g/mol
Topological Polar Surface Area (TPSA) 80.80 Ų
XlogP 5.10
Atomic LogP (AlogP) 4.33
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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(2R,4As,5R,6S,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-ol

2D Structure

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2D Structure of (2R,4As,5R,6S,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8891 88.91%
Caco-2 - 0.6890 68.90%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Nucleus 0.6235 62.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8952 89.52%
OATP1B3 inhibitior + 0.9377 93.77%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9280 92.80%
P-glycoprotein inhibitior - 0.4810 48.10%
P-glycoprotein substrate + 0.5737 57.37%
CYP3A4 substrate + 0.6494 64.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8599 85.99%
CYP3A4 inhibition - 0.8147 81.47%
CYP2C9 inhibition - 0.7597 75.97%
CYP2C19 inhibition - 0.7284 72.84%
CYP2D6 inhibition - 0.7507 75.07%
CYP1A2 inhibition - 0.7105 71.05%
CYP2C8 inhibition + 0.6511 65.11%
CYP inhibitory promiscuity - 0.6566 65.66%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5289 52.89%
Eye corrosion - 0.9835 98.35%
Eye irritation - 0.9635 96.35%
Skin irritation - 0.7504 75.04%
Skin corrosion - 0.9083 90.83%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3600 36.00%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.6226 62.26%
skin sensitisation - 0.8407 84.07%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7659 76.59%
Acute Oral Toxicity (c) III 0.5463 54.63%
Estrogen receptor binding + 0.8282 82.82%
Androgen receptor binding + 0.6672 66.72%
Thyroid receptor binding + 0.7595 75.95%
Glucocorticoid receptor binding + 0.7314 73.14%
Aromatase binding + 0.7536 75.36%
PPAR gamma + 0.6063 60.63%
Honey bee toxicity - 0.7540 75.40%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9411 94.11%

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 97.65% 96.09%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 96.04% 95.52%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.79% 97.25%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.84% 92.86%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.02% 91.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.74% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.56% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.57% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.52% 86.33%
CHEMBL2581 P07339 Cathepsin D 87.27% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 86.77% 91.49%
CHEMBL221 P23219 Cyclooxygenase-1 86.49% 90.17%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 85.90% 98.99%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.82% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.41% 92.94%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.56% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.21% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.15% 96.90%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.58% 95.50%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 80.87% 100.00%
CHEMBL284 P27487 Dipeptidyl peptidase IV 80.07% 95.69%

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 10344812
LOTUS LTS0039876
wikiData Q105297814