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2-[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]-6-(aminomethyl)oxane-3,4,5-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 ed05a3ec-cd0f-44e6-bc22-79c11cb98e34
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Hopanoids > Bacteriohopanoids
IUPAC Name 2-[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]-6-(aminomethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(CCC(C(C(COC1C(C(C(C(O1)CN)O)O)O)O)O)O)C2CCC3(C2CCC4(C3CCC5C4(CCC6C5(CCCC6(C)C)C)C)C)C
SMILES (Isomeric) CC(CCC(C(C(COC1C(C(C(C(O1)CN)O)O)O)O)O)O)C2CCC3(C2CCC4(C3CCC5C4(CCC6C5(CCCC6(C)C)C)C)C)C
InChI InChI=1S/C41H73NO8/c1-23(9-10-26(43)32(45)27(44)22-49-36-35(48)34(47)33(46)28(21-42)50-36)24-13-18-38(4)25(24)14-19-40(6)30(38)11-12-31-39(5)17-8-16-37(2,3)29(39)15-20-41(31,40)7/h23-36,43-48H,8-22,42H2,1-7H3
InChI Key HEUSSFSVKKVAFQ-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) 166.00 Ų
XlogP 7.30
Atomic LogP (AlogP) 4.76
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[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]-6-(aminomethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7162 71.62%
Caco-2 - 0.8689 86.89%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.6496 64.96%
OATP2B1 inhibitior - 0.7207 72.07%
OATP1B1 inhibitior + 0.8738 87.38%
OATP1B3 inhibitior + 0.9330 93.30%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.9422 94.22%
P-glycoprotein inhibitior + 0.7009 70.09%
P-glycoprotein substrate - 0.6025 60.25%
CYP3A4 substrate + 0.6964 69.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7638 76.38%
CYP3A4 inhibition - 0.8986 89.86%
CYP2C9 inhibition - 0.8962 89.62%
CYP2C19 inhibition - 0.7328 73.28%
CYP2D6 inhibition - 0.9297 92.97%
CYP1A2 inhibition - 0.9177 91.77%
CYP2C8 inhibition + 0.5921 59.21%
CYP inhibitory promiscuity - 0.9153 91.53%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6490 64.90%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9138 91.38%
Skin irritation - 0.7238 72.38%
Skin corrosion - 0.9227 92.27%
Ames mutagenesis - 0.7447 74.47%
Human Ether-a-go-go-Related Gene inhibition + 0.7063 70.63%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.8711 87.11%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.9340 93.40%
Acute Oral Toxicity (c) III 0.5589 55.89%
Estrogen receptor binding + 0.6927 69.27%
Androgen receptor binding + 0.7519 75.19%
Thyroid receptor binding - 0.5826 58.26%
Glucocorticoid receptor binding + 0.5511 55.11%
Aromatase binding + 0.6679 66.79%
PPAR gamma + 0.6782 67.82%
Honey bee toxicity - 0.7244 72.44%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity - 0.5191 51.91%

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 98.63% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.00% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.23% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.45% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.08% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.15% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.86% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 89.97% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.16% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 89.01% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.93% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 88.65% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.35% 100.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.21% 95.17%
CHEMBL4581 P52732 Kinesin-like protein 1 86.96% 93.18%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.73% 98.05%
CHEMBL3401 O75469 Pregnane X receptor 84.56% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.51% 93.56%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.47% 95.58%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.23% 90.71%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 82.94% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.93% 86.33%
CHEMBL237 P41145 Kappa opioid receptor 81.66% 98.10%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.10% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.05% 91.03%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.42% 82.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.26% 95.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.24% 95.50%

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 74052721
LOTUS LTS0230656
wikiData Q104167773