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5-[7-(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)-2,3,4-trihydroxyoctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol

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 a42d1097-7b3d-4b13-97e4-be9aa64760a4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Hopanoids > Bacteriohopanoids
IUPAC Name 5-[7-(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)-2,3,4-trihydroxyoctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H73NO8/c1-23(9-10-26(44)32(46)27(45)21-50-35-31(42)33(47)34(48)41(35,49)22-43)24-13-18-37(4)25(24)14-19-39(6)29(37)11-12-30-38(5)17-8-16-36(2,3)28(38)15-20-40(30,39)7/h23-35,43-49H,8-22,42H2,1-7H3
InChI Key AGAUYSZNDYQXOM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H73NO8
Molecular Weight 708.00 g/mol
Exact Mass 707.53361829 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 4.15
H-Bond Acceptor 9
H-Bond Donor 8
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[7-(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)-2,3,4-trihydroxyoctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7850 78.50%
Caco-2 - 0.8652 86.52%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.6027 60.27%
OATP2B1 inhibitior - 0.7191 71.91%
OATP1B1 inhibitior + 0.8732 87.32%
OATP1B3 inhibitior + 0.9298 92.98%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6791 67.91%
BSEP inhibitior - 0.9058 90.58%
P-glycoprotein inhibitior + 0.7055 70.55%
P-glycoprotein substrate - 0.5105 51.05%
CYP3A4 substrate + 0.6872 68.72%
CYP2C9 substrate - 0.7979 79.79%
CYP2D6 substrate - 0.6890 68.90%
CYP3A4 inhibition - 0.9486 94.86%
CYP2C9 inhibition - 0.8870 88.70%
CYP2C19 inhibition - 0.7543 75.43%
CYP2D6 inhibition - 0.9312 93.12%
CYP1A2 inhibition - 0.8801 88.01%
CYP2C8 inhibition + 0.5852 58.52%
CYP inhibitory promiscuity - 0.8922 89.22%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6580 65.80%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9163 91.63%
Skin irritation - 0.7293 72.93%
Skin corrosion - 0.9276 92.76%
Ames mutagenesis - 0.7173 71.73%
Human Ether-a-go-go-Related Gene inhibition + 0.6514 65.14%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.6178 61.78%
skin sensitisation - 0.8572 85.72%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8638 86.38%
Acute Oral Toxicity (c) III 0.6236 62.36%
Estrogen receptor binding + 0.7313 73.13%
Androgen receptor binding + 0.7904 79.04%
Thyroid receptor binding - 0.5581 55.81%
Glucocorticoid receptor binding + 0.5951 59.51%
Aromatase binding + 0.6803 68.03%
PPAR gamma + 0.6836 68.36%
Honey bee toxicity - 0.7345 73.45%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6550 65.50%
Fish aquatic toxicity + 0.7369 73.69%

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 99.18% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.83% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.72% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.13% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 96.11% 90.17%
CHEMBL2581 P07339 Cathepsin D 95.91% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.43% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.46% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 90.09% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.71% 100.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.74% 95.17%
CHEMBL3492 P49721 Proteasome Macropain subunit 88.30% 90.24%
CHEMBL2996 Q05655 Protein kinase C delta 87.57% 97.79%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.96% 97.29%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.92% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 86.29% 95.93%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.83% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.57% 91.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.06% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.89% 82.69%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.79% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.39% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.11% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.93% 93.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.80% 96.61%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.57% 90.08%
CHEMBL4208 P20618 Proteasome component C5 81.49% 90.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.93% 92.88%

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 14138392
LOTUS LTS0261655
wikiData Q104246161