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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)-1-[5-amino-2,3,4-trihydroxy-2-(hydroxymethyl)cyclopentyl]oxyoctane-2,3,4,5-tetrol

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 4903be47-877a-436b-b908-14d73ec7547a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Hopanoids > Bacteriohopanoids
IUPAC Name 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)-1-[5-amino-2,3,4-trihydroxy-2-(hydroxymethyl)cyclopentyl]oxyoctane-2,3,4,5-tetrol
SMILES (Canonical) CC(CC(C(C(C(COC1C(C(C(C1(CO)O)O)O)N)O)O)O)O)C2CCC3(C2CCC4(C3CCC5C4(CCC6C5(CCCC6(C)C)C)C)C)C
SMILES (Isomeric) CC(CC(C(C(C(COC1C(C(C(C1(CO)O)O)O)N)O)O)O)O)C2CCC3(C2CCC4(C3CCC5C4(CCC6C5(CCCC6(C)C)C)C)C)C
InChI InChI=1S/C41H73NO9/c1-22(19-25(44)31(46)32(47)26(45)20-51-35-30(42)33(48)34(49)41(35,50)21-43)23-11-16-37(4)24(23)12-17-39(6)28(37)9-10-29-38(5)15-8-14-36(2,3)27(38)13-18-40(29,39)7/h22-35,43-50H,8-21,42H2,1-7H3
InChI Key XEANNUUZOVZDTG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H73NO9
Molecular Weight 724.00 g/mol
Exact Mass 723.52853291 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 3.12
H-Bond Acceptor 10
H-Bond Donor 9
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 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)-1-[5-amino-2,3,4-trihydroxy-2-(hydroxymethyl)cyclopentyl]oxyoctane-2,3,4,5-tetrol

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 - 0.8685 86.85%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.6027 60.27%
OATP2B1 inhibitior - 0.7234 72.34%
OATP1B1 inhibitior + 0.8745 87.45%
OATP1B3 inhibitior + 0.9298 92.98%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6791 67.91%
BSEP inhibitior - 0.9170 91.70%
P-glycoprotein inhibitior + 0.7063 70.63%
P-glycoprotein substrate + 0.5141 51.41%
CYP3A4 substrate + 0.6902 69.02%
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 + 0.6002 60.02%
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 - 0.9160 91.60%
Skin irritation - 0.7293 72.93%
Skin corrosion - 0.9276 92.76%
Ames mutagenesis - 0.6773 67.73%
Human Ether-a-go-go-Related Gene inhibition - 0.3598 35.98%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.5909 59.09%
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 - 0.8545 85.45%
Acute Oral Toxicity (c) III 0.6236 62.36%
Estrogen receptor binding + 0.7207 72.07%
Androgen receptor binding + 0.7837 78.37%
Thyroid receptor binding - 0.5735 57.35%
Glucocorticoid receptor binding + 0.5636 56.36%
Aromatase binding + 0.6802 68.02%
PPAR gamma + 0.7039 70.39%
Honey bee toxicity - 0.7343 73.43%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6450 64.50%
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 99.14% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.65% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.70% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.34% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.92% 97.09%
CHEMBL2581 P07339 Cathepsin D 96.05% 98.95%
CHEMBL3492 P49721 Proteasome Macropain subunit 92.05% 90.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.13% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 88.97% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.91% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.77% 94.45%
CHEMBL4208 P20618 Proteasome component C5 87.67% 90.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.31% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 87.02% 95.93%
CHEMBL2996 Q05655 Protein kinase C delta 86.48% 97.79%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.28% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.58% 95.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.20% 91.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.77% 86.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.73% 95.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.71% 97.29%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.58% 95.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.21% 90.08%

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 74819521
LOTUS LTS0049681
wikiData Q104200886