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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-trihydroxyoctyl] 2-phenylacetate

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 7dc9666d-e1cf-4730-9490-44578a0d3ce0
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-trihydroxyoctyl] 2-phenylacetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H68O5/c1-28(14-15-32(44)38(47)33(45)27-48-37(46)26-29-12-9-8-10-13-29)30-18-23-40(4)31(30)19-24-42(6)35(40)16-17-36-41(5)22-11-21-39(2,3)34(41)20-25-43(36,42)7/h8-10,12-13,28,30-36,38,44-45,47H,11,14-27H2,1-7H3
InChI Key SKTGBAZAHKIYNS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H68O5
Molecular Weight 665.00 g/mol
Exact Mass 664.50667527 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 11.30
Atomic LogP (AlogP) 8.76
H-Bond Acceptor 5
H-Bond Donor 3
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)-2,3,4-trihydroxyoctyl] 2-phenylacetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9530 95.30%
Caco-2 - 0.8591 85.91%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.8201 82.01%
OATP2B1 inhibitior - 0.5667 56.67%
OATP1B1 inhibitior + 0.8424 84.24%
OATP1B3 inhibitior + 0.8881 88.81%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior + 0.7240 72.40%
P-glycoprotein substrate - 0.6042 60.42%
CYP3A4 substrate + 0.7046 70.46%
CYP2C9 substrate - 0.8071 80.71%
CYP2D6 substrate - 0.8040 80.40%
CYP3A4 inhibition - 0.8200 82.00%
CYP2C9 inhibition - 0.6730 67.30%
CYP2C19 inhibition - 0.7869 78.69%
CYP2D6 inhibition - 0.9486 94.86%
CYP1A2 inhibition - 0.7088 70.88%
CYP2C8 inhibition + 0.6133 61.33%
CYP inhibitory promiscuity - 0.8460 84.60%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6864 68.64%
Eye corrosion - 0.9939 99.39%
Eye irritation - 0.9172 91.72%
Skin irritation - 0.6930 69.30%
Skin corrosion - 0.9706 97.06%
Ames mutagenesis - 0.8089 80.89%
Human Ether-a-go-go-Related Gene inhibition - 0.3870 38.70%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.6834 68.34%
skin sensitisation - 0.8438 84.38%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.7691 76.91%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.9401 94.01%
Acute Oral Toxicity (c) III 0.5385 53.85%
Estrogen receptor binding + 0.7146 71.46%
Androgen receptor binding + 0.7591 75.91%
Thyroid receptor binding - 0.5304 53.04%
Glucocorticoid receptor binding + 0.6572 65.72%
Aromatase binding + 0.6165 61.65%
PPAR gamma + 0.6634 66.34%
Honey bee toxicity - 0.8125 81.25%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9937 99.37%

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 98.71% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 98.57% 90.17%
CHEMBL2581 P07339 Cathepsin D 97.98% 98.95%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 94.88% 94.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 94.54% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.20% 95.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 91.45% 94.08%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.39% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.53% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.28% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.46% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.98% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.14% 94.45%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.12% 85.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.76% 91.11%
CHEMBL5028 O14672 ADAM10 85.72% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.65% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.42% 92.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.14% 93.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 82.68% 92.67%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.91% 94.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.47% 93.03%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.10% 95.00%

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 163062760
LOTUS LTS0190282
wikiData Q104197392