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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)-2,3,4-triacetyloxyoctyl] propanoate

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 94a4c9c0-b4eb-42e4-94ef-60a1bb697cfe
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)-2,3,4-triacetyloxyoctyl] propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H72O8/c1-12-38(48)49-26-34(51-29(4)46)39(52-30(5)47)33(50-28(3)45)15-14-27(2)31-18-23-41(8)32(31)19-24-43(10)36(41)16-17-37-42(9)22-13-21-40(6,7)35(42)20-25-44(37,43)11/h27,31-37,39H,12-26H2,1-11H3
InChI Key XJYYUOGFRFRJTA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H72O8
Molecular Weight 729.00 g/mol
Exact Mass 728.52271925 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 11.90
Atomic LogP (AlogP) 9.64
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 12

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)-2,3,4-triacetyloxyoctyl] propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9930 99.30%
Caco-2 - 0.8429 84.29%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7594 75.94%
OATP2B1 inhibitior - 0.7166 71.66%
OATP1B1 inhibitior + 0.8596 85.96%
OATP1B3 inhibitior + 0.9715 97.15%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9490 94.90%
P-glycoprotein inhibitior + 0.7898 78.98%
P-glycoprotein substrate - 0.5207 52.07%
CYP3A4 substrate + 0.7109 71.09%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.8507 85.07%
CYP3A4 inhibition - 0.8177 81.77%
CYP2C9 inhibition - 0.6788 67.88%
CYP2C19 inhibition - 0.7306 73.06%
CYP2D6 inhibition - 0.9494 94.94%
CYP1A2 inhibition - 0.8699 86.99%
CYP2C8 inhibition + 0.5826 58.26%
CYP inhibitory promiscuity - 0.6339 63.39%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.5231 52.31%
Eye corrosion - 0.9774 97.74%
Eye irritation - 0.9017 90.17%
Skin irritation - 0.8179 81.79%
Skin corrosion - 0.9763 97.63%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4291 42.91%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.7084 70.84%
skin sensitisation - 0.8557 85.57%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.5614 56.14%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity - 0.9182 91.82%
Acute Oral Toxicity (c) III 0.5338 53.38%
Estrogen receptor binding + 0.7673 76.73%
Androgen receptor binding + 0.7289 72.89%
Thyroid receptor binding - 0.5291 52.91%
Glucocorticoid receptor binding + 0.7276 72.76%
Aromatase binding + 0.6820 68.20%
PPAR gamma + 0.7187 71.87%
Honey bee toxicity - 0.6932 69.32%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9960 99.60%

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 99.37% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.04% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.89% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 96.65% 82.69%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.35% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.25% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.82% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 91.52% 94.75%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.42% 85.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.85% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.85% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.85% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.89% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.32% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.13% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.00% 97.09%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.33% 82.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.62% 100.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.12% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.45% 92.62%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.33% 98.75%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.63% 97.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.12% 95.17%
CHEMBL5028 O14672 ADAM10 81.04% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.80% 89.00%
CHEMBL1871 P10275 Androgen Receptor 80.50% 96.43%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.45% 94.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.01% 93.00%

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 163037301
LOTUS LTS0223348
wikiData Q104201062