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[17-(5-Ethyl-6-methylhept-1-en-2-yl)-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate

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 46e65bc2-1755-4f9f-a967-b3215f48ae64
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [17-(5-ethyl-6-methylhept-1-en-2-yl)-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILES (Canonical) CCC(CCC(=C)C1CCC2C1(CC(C3C2=CC(=O)C4C3(CCC(C4)OC(=O)C5=CC=CC=C5)C)O)C)C(C)C
SMILES (Isomeric) CCC(CCC(=C)C1CCC2C1(CC(C3C2=CC(=O)C4C3(CCC(C4)OC(=O)C5=CC=CC=C5)C)O)C)C(C)C
InChI InChI=1S/C36H50O4/c1-7-24(22(2)3)14-13-23(4)28-15-16-29-27-20-31(37)30-19-26(40-34(39)25-11-9-8-10-12-25)17-18-35(30,5)33(27)32(38)21-36(28,29)6/h8-12,20,22,24,26,28-30,32-33,38H,4,7,13-19,21H2,1-3,5-6H3
InChI Key AKYLOCBWNOEPCY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H50O4
Molecular Weight 546.80 g/mol
Exact Mass 546.37091007 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 8.70
Atomic LogP (AlogP) 7.96
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-(5-Ethyl-6-methylhept-1-en-2-yl)-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9960 99.60%
Caco-2 - 0.8023 80.23%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7718 77.18%
OATP2B1 inhibitior - 0.7214 72.14%
OATP1B1 inhibitior + 0.8072 80.72%
OATP1B3 inhibitior - 0.2285 22.85%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9439 94.39%
P-glycoprotein inhibitior + 0.7804 78.04%
P-glycoprotein substrate + 0.6886 68.86%
CYP3A4 substrate + 0.7222 72.22%
CYP2C9 substrate - 0.7791 77.91%
CYP2D6 substrate - 0.8891 88.91%
CYP3A4 inhibition + 0.6769 67.69%
CYP2C9 inhibition - 0.7741 77.41%
CYP2C19 inhibition - 0.7456 74.56%
CYP2D6 inhibition - 0.8736 87.36%
CYP1A2 inhibition - 0.8008 80.08%
CYP2C8 inhibition + 0.5134 51.34%
CYP inhibitory promiscuity - 0.6573 65.73%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6882 68.82%
Eye corrosion - 0.9950 99.50%
Eye irritation - 0.9377 93.77%
Skin irritation + 0.6418 64.18%
Skin corrosion - 0.9557 95.57%
Ames mutagenesis - 0.8278 82.78%
Human Ether-a-go-go-Related Gene inhibition + 0.8483 84.83%
Micronuclear - 0.6800 68.00%
Hepatotoxicity + 0.5036 50.36%
skin sensitisation - 0.7722 77.22%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8749 87.49%
Acute Oral Toxicity (c) III 0.7329 73.29%
Estrogen receptor binding + 0.8339 83.39%
Androgen receptor binding + 0.7222 72.22%
Thyroid receptor binding + 0.5437 54.37%
Glucocorticoid receptor binding + 0.7783 77.83%
Aromatase binding + 0.6101 61.01%
PPAR gamma + 0.6528 65.28%
Honey bee toxicity - 0.7583 75.83%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5000 50.00%
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
CHEMBL2581 P07339 Cathepsin D 98.47% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 97.36% 82.69%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.11% 96.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 95.37% 94.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.24% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 94.22% 90.17%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 93.24% 94.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.59% 95.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 92.51% 94.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.15% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.70% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.63% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.20% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 88.61% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.08% 99.23%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 86.66% 94.97%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.43% 93.03%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 86.34% 97.53%
CHEMBL240 Q12809 HERG 84.73% 89.76%
CHEMBL5028 O14672 ADAM10 84.57% 97.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.21% 96.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.83% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.71% 97.14%

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.
Physalis minima

Cross-Links

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PubChem 71438290
LOTUS LTS0163283
wikiData Q104913929