PlantaeDB Logo
Login Sign-up

2-[3-(5a,5b,8,8,11a,13b-Hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl)butyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol

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

Top
Internal ID db0b52ea-90d4-4943-8cf8-0140342f45ac
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Hopanoids > Bacteriohopanoids
IUPAC Name 2-[3-(5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl)butyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H63N5O3/c1-23(9-10-26-31(46)32(47)35(48-26)45-22-44-30-33(41)42-21-43-34(30)45)24-13-18-37(4)25(24)14-19-39(6)28(37)11-12-29-38(5)17-8-16-36(2,3)27(38)15-20-40(29,39)7/h21-29,31-32,35,46-47H,8-20H2,1-7H3,(H2,41,42,43)
InChI Key YCIUCIBXUZOYMY-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

Top
Molecular Formula C40H63N5O3
Molecular Weight 662.00 g/mol
Exact Mass 661.49309089 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 9.60
Atomic LogP (AlogP) 7.94
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[3-(5a,5b,8,8,11a,13b-Hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl)butyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9399 93.99%
Caco-2 - 0.8557 85.57%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.3365 33.65%
OATP2B1 inhibitior - 0.5682 56.82%
OATP1B1 inhibitior + 0.8880 88.80%
OATP1B3 inhibitior + 0.9358 93.58%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.5500 55.00%
P-glycoprotein inhibitior + 0.7149 71.49%
P-glycoprotein substrate + 0.5531 55.31%
CYP3A4 substrate + 0.6822 68.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8527 85.27%
CYP3A4 inhibition - 0.6403 64.03%
CYP2C9 inhibition - 0.7433 74.33%
CYP2C19 inhibition - 0.7071 70.71%
CYP2D6 inhibition - 0.8843 88.43%
CYP1A2 inhibition - 0.8686 86.86%
CYP2C8 inhibition + 0.6041 60.41%
CYP inhibitory promiscuity - 0.6328 63.28%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5809 58.09%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9149 91.49%
Skin irritation - 0.7828 78.28%
Skin corrosion - 0.9169 91.69%
Ames mutagenesis - 0.6854 68.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5216 52.16%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.7084 70.84%
skin sensitisation - 0.8544 85.44%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.9643 96.43%
Acute Oral Toxicity (c) III 0.6197 61.97%
Estrogen receptor binding + 0.7296 72.96%
Androgen receptor binding + 0.7704 77.04%
Thyroid receptor binding + 0.5340 53.40%
Glucocorticoid receptor binding + 0.6623 66.23%
Aromatase binding + 0.6972 69.72%
PPAR gamma + 0.6812 68.12%
Honey bee toxicity - 0.8061 80.61%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8932 89.32%

Targets

Top

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 99.38% 96.09%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 96.76% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.09% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.60% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 94.06% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.40% 97.09%
CHEMBL3589 P55263 Adenosine kinase 92.29% 98.05%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 92.21% 96.67%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 91.97% 91.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.96% 91.11%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 91.43% 95.48%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.29% 94.45%
CHEMBL2581 P07339 Cathepsin D 90.96% 98.95%
CHEMBL237 P41145 Kappa opioid receptor 88.99% 98.10%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.94% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 88.92% 95.93%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 88.86% 98.46%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.85% 100.00%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 88.44% 80.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.34% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.17% 90.71%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.33% 82.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.98% 89.00%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 84.29% 95.00%
CHEMBL1937 Q92769 Histone deacetylase 2 84.06% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.34% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.08% 93.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.96% 96.61%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.52% 100.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.39% 99.17%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.21% 98.05%
CHEMBL3401 O75469 Pregnane X receptor 80.10% 94.73%

Plants that contains it

Top
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

Top
PubChem 74819523
LOTUS LTS0116277
wikiData Q105346311