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[(4aS,5R,6S,8aR)-5-[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]methoxy-pyrrol-2-ylidenemethanolate

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 765d6b4c-2335-4bcb-8ba2-9f6b46db1f0d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
IUPAC Name [(4aS,5R,6S,8aR)-5-[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]methoxy-pyrrol-2-ylidenemethanolate
SMILES (Canonical) CC1CCC2(C(C1(C)CCC(=CCN3C=[N+](C4=NC=NC(=C43)N)C)C)CCC=C2COC(=C5C=CC=N5)[O-])C
SMILES (Isomeric) C[C@H]1CC[C@@]2([C@H]([C@]1(C)CCC(=CCN3C=[N+](C4=NC=NC(=C43)N)C)C)CCC=C2COC(=C5C=CC=N5)[O-])C
InChI InChI=1S/C31H42N6O2/c1-21(13-17-37-20-36(5)28-26(37)27(32)34-19-35-28)11-14-30(3)22(2)12-15-31(4)23(8-6-10-25(30)31)18-39-29(38)24-9-7-16-33-24/h7-9,13,16,19-20,22,25H,6,10-12,14-15,17-18H2,1-5H3,(H2-,32,33,34,35,38)/t22-,25-,30+,31-/m0/s1
InChI Key NNJSZZQHXOEUSF-IWENFQHWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H42N6O2
Molecular Weight 530.70 g/mol
Exact Mass 530.33692460 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 4.53
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(4aS,5R,6S,8aR)-5-[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]methoxy-pyrrol-2-ylidenemethanolate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5884 58.84%
Caco-2 - 0.7988 79.88%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.3481 34.81%
OATP2B1 inhibitior - 0.5736 57.36%
OATP1B1 inhibitior + 0.8804 88.04%
OATP1B3 inhibitior + 0.9371 93.71%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9953 99.53%
P-glycoprotein inhibitior + 0.7874 78.74%
P-glycoprotein substrate + 0.6857 68.57%
CYP3A4 substrate + 0.6955 69.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8809 88.09%
CYP3A4 inhibition - 0.6602 66.02%
CYP2C9 inhibition - 0.6698 66.98%
CYP2C19 inhibition - 0.6657 66.57%
CYP2D6 inhibition - 0.7013 70.13%
CYP1A2 inhibition - 0.6436 64.36%
CYP2C8 inhibition + 0.8204 82.04%
CYP inhibitory promiscuity + 0.7217 72.17%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5645 56.45%
Eye corrosion - 0.9810 98.10%
Eye irritation - 0.9400 94.00%
Skin irritation - 0.7556 75.56%
Skin corrosion - 0.9104 91.04%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8222 82.22%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.6790 67.90%
skin sensitisation - 0.8329 83.29%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7587 75.87%
Acute Oral Toxicity (c) III 0.5946 59.46%
Estrogen receptor binding + 0.7986 79.86%
Androgen receptor binding + 0.7032 70.32%
Thyroid receptor binding + 0.7317 73.17%
Glucocorticoid receptor binding + 0.7991 79.91%
Aromatase binding + 0.7846 78.46%
PPAR gamma + 0.6753 67.53%
Honey bee toxicity - 0.6618 66.18%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.7100 71.00%
Fish aquatic toxicity + 0.9802 98.02%

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 98.72% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.43% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.35% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.28% 97.09%
CHEMBL2243 O00519 Anandamide amidohydrolase 93.00% 97.53%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.99% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.98% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.89% 92.86%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.76% 91.11%
CHEMBL4072 P07858 Cathepsin B 87.17% 93.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.35% 99.17%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 86.22% 98.99%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.99% 92.94%
CHEMBL284 P27487 Dipeptidyl peptidase IV 85.73% 95.69%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.04% 93.00%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 83.75% 95.52%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.51% 95.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.30% 93.10%
CHEMBL4208 P20618 Proteasome component C5 82.78% 90.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.64% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.16% 96.90%
CHEMBL332 P03956 Matrix metalloproteinase-1 81.38% 94.50%

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 163195198
LOTUS LTS0219073
wikiData Q105182177