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(11-Acetyloxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) acetate

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 19f15f54-a54a-4d7b-9c29-03ed1c6cf70e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (11-acetyloxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) acetate
SMILES (Canonical) CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(CC(C5(C)C)OC(=O)C)OC(=O)C)C)C)C
SMILES (Isomeric) CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(CC(C5(C)C)OC(=O)C)OC(=O)C)C)C)C
InChI InChI=1S/C34H54O4/c1-20(2)23-13-15-31(7)17-18-32(8)24(29(23)31)11-12-26-33(32,9)16-14-25-30(5,6)27(37-21(3)35)19-28(34(25,26)10)38-22(4)36/h23-29H,1,11-19H2,2-10H3
InChI Key PUJKRJBNTXQYSO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H54O4
Molecular Weight 526.80 g/mol
Exact Mass 526.40221020 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 10.00
Atomic LogP (AlogP) 8.14
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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6587-37-7

2D Structure

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2D Structure of (11-Acetyloxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9943 99.43%
Caco-2 - 0.7276 72.76%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7624 76.24%
OATP2B1 inhibitior - 0.7125 71.25%
OATP1B1 inhibitior + 0.9067 90.67%
OATP1B3 inhibitior - 0.4196 41.96%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7245 72.45%
P-glycoprotein inhibitior + 0.6644 66.44%
P-glycoprotein substrate - 0.7434 74.34%
CYP3A4 substrate + 0.6931 69.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.7010 70.10%
CYP2C9 inhibition - 0.7802 78.02%
CYP2C19 inhibition - 0.7779 77.79%
CYP2D6 inhibition - 0.9672 96.72%
CYP1A2 inhibition - 0.7744 77.44%
CYP2C8 inhibition + 0.7021 70.21%
CYP inhibitory promiscuity - 0.8872 88.72%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5749 57.49%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.8649 86.49%
Skin irritation + 0.5839 58.39%
Skin corrosion - 0.9537 95.37%
Ames mutagenesis - 0.6937 69.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6430 64.30%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.7431 74.31%
skin sensitisation - 0.6058 60.58%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.5457 54.57%
Acute Oral Toxicity (c) I 0.3992 39.92%
Estrogen receptor binding + 0.7225 72.25%
Androgen receptor binding + 0.7274 72.74%
Thyroid receptor binding + 0.5421 54.21%
Glucocorticoid receptor binding + 0.7341 73.41%
Aromatase binding + 0.7331 73.31%
PPAR gamma + 0.7148 71.48%
Honey bee toxicity - 0.5000 50.00%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.34% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.03% 92.94%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 94.06% 96.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.07% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 91.89% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.65% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.78% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.69% 96.61%
CHEMBL2581 P07339 Cathepsin D 86.48% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.13% 97.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.34% 95.58%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.15% 93.04%
CHEMBL3983 P33981 Dual specificity protein kinase TTK 84.47% 98.99%
CHEMBL259 P32245 Melanocortin receptor 4 83.89% 95.38%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.72% 96.38%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 83.14% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.51% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.04% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.00% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.00% 100.00%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.99% 98.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.60% 86.33%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.97% 97.53%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.86% 92.62%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.28% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.22% 95.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.21% 82.50%

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.
Phyllanthus lanceolarius

Cross-Links

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PubChem 73805709
LOTUS LTS0187432
wikiData Q105215125