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[10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-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 bd5f2155-95e1-48cb-956c-fb7c069d7b96
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h8,20-21,24-29H,9-19H2,1-7H3
InChI Key ZCJRGONXXDDVLB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H52O2
Molecular Weight 456.70 g/mol
Exact Mass 456.396730897 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 10.20
Atomic LogP (AlogP) 8.60
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-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 + 1.0000 100.00%
Caco-2 - 0.6520 65.20%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6521 65.21%
OATP2B1 inhibitior - 0.5744 57.44%
OATP1B1 inhibitior + 0.7241 72.41%
OATP1B3 inhibitior - 0.5199 51.99%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9237 92.37%
P-glycoprotein inhibitior + 0.7149 71.49%
P-glycoprotein substrate - 0.6873 68.73%
CYP3A4 substrate + 0.7475 74.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.8364 83.64%
CYP2C9 inhibition - 0.9109 91.09%
CYP2C19 inhibition + 0.6474 64.74%
CYP2D6 inhibition - 0.9524 95.24%
CYP1A2 inhibition - 0.9324 93.24%
CYP2C8 inhibition - 0.7202 72.02%
CYP inhibitory promiscuity - 0.6473 64.73%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5066 50.66%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9304 93.04%
Skin irritation + 0.5473 54.73%
Skin corrosion - 0.9856 98.56%
Ames mutagenesis - 0.7670 76.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3660 36.60%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6168 61.68%
skin sensitisation + 0.6631 66.31%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.7375 73.75%
Acute Oral Toxicity (c) III 0.8291 82.91%
Estrogen receptor binding + 0.8371 83.71%
Androgen receptor binding + 0.6291 62.91%
Thyroid receptor binding - 0.5158 51.58%
Glucocorticoid receptor binding + 0.7513 75.13%
Aromatase binding + 0.6239 62.39%
PPAR gamma + 0.6815 68.15%
Honey bee toxicity - 0.5660 56.60%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5655 56.55%
Fish aquatic toxicity + 0.9966 99.66%

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 98.77% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.23% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.37% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.34% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.46% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.97% 82.69%
CHEMBL237 P41145 Kappa opioid receptor 92.73% 98.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.46% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 92.23% 89.05%
CHEMBL240 Q12809 HERG 92.23% 89.76%
CHEMBL233 P35372 Mu opioid receptor 91.69% 97.93%
CHEMBL340 P08684 Cytochrome P450 3A4 91.59% 91.19%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.67% 98.05%
CHEMBL2581 P07339 Cathepsin D 88.54% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.43% 96.77%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.34% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.57% 100.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.53% 94.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.20% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.25% 94.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.62% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.57% 99.17%
CHEMBL236 P41143 Delta opioid receptor 82.23% 99.35%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.04% 98.75%
CHEMBL284 P27487 Dipeptidyl peptidase IV 81.98% 95.69%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.71% 97.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.18% 96.47%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.81% 95.71%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.71% 92.86%
CHEMBL2996 Q05655 Protein kinase C delta 80.47% 97.79%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.35% 95.58%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.13% 85.31%

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.
Holarrhena pubescens

Cross-Links

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PubChem 163062587
LOTUS LTS0179424
wikiData Q105371178