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[(3S,5S,8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate

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 294af13c-8642-46af-8c71-001d67a8ef50
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3S,5S,8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H52O2/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(32-19-31)14-16-29(23,5)28(25)15-17-30(26,27)6/h19-28H,7-18H2,1-6H3/t21-,22-,23+,24+,25-,26-,27+,28+,29+,30-/m1/s1
InChI Key QOQXZEMDHPPNCV-CQHBPYITSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52O2
Molecular Weight 444.70 g/mol
Exact Mass 444.396730897 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 10.70
Atomic LogP (AlogP) 8.29
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,5S,8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate

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 - 0.6358 63.58%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.5686 56.86%
OATP2B1 inhibitior - 0.5774 57.74%
OATP1B1 inhibitior + 0.7955 79.55%
OATP1B3 inhibitior + 0.9715 97.15%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8067 80.67%
P-glycoprotein inhibitior + 0.5864 58.64%
P-glycoprotein substrate - 0.5444 54.44%
CYP3A4 substrate + 0.7283 72.83%
CYP2C9 substrate - 0.6036 60.36%
CYP2D6 substrate - 0.8001 80.01%
CYP3A4 inhibition - 0.9026 90.26%
CYP2C9 inhibition - 0.8178 81.78%
CYP2C19 inhibition - 0.5092 50.92%
CYP2D6 inhibition - 0.9435 94.35%
CYP1A2 inhibition - 0.9342 93.42%
CYP2C8 inhibition - 0.6720 67.20%
CYP inhibitory promiscuity - 0.8147 81.47%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5933 59.33%
Eye corrosion - 0.9675 96.75%
Eye irritation - 0.9161 91.61%
Skin irritation - 0.6285 62.85%
Skin corrosion - 0.9749 97.49%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4525 45.25%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.6148 61.48%
skin sensitisation + 0.5853 58.53%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.8249 82.49%
Acute Oral Toxicity (c) III 0.8293 82.93%
Estrogen receptor binding + 0.7945 79.45%
Androgen receptor binding + 0.7187 71.87%
Thyroid receptor binding + 0.5718 57.18%
Glucocorticoid receptor binding + 0.7386 73.86%
Aromatase binding + 0.5682 56.82%
PPAR gamma + 0.6221 62.21%
Honey bee toxicity - 0.5645 56.45%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.9928 99.28%

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
CHEMBL240 Q12809 HERG 99.71% 89.76%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.95% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.94% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.67% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.06% 97.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.80% 85.31%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.93% 82.69%
CHEMBL233 P35372 Mu opioid receptor 89.62% 97.93%
CHEMBL202 P00374 Dihydrofolate reductase 89.25% 89.92%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.16% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.74% 95.89%
CHEMBL3492 P49721 Proteasome Macropain subunit 88.66% 90.24%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.54% 96.38%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.36% 98.05%
CHEMBL2581 P07339 Cathepsin D 86.65% 98.95%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.83% 89.62%
CHEMBL236 P41143 Delta opioid receptor 85.71% 99.35%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.98% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.67% 90.71%
CHEMBL4581 P52732 Kinesin-like protein 1 84.46% 93.18%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.96% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.81% 100.00%
CHEMBL268 P43235 Cathepsin K 83.20% 96.85%
CHEMBL3837 P07711 Cathepsin L 82.64% 96.61%
CHEMBL284 P27487 Dipeptidyl peptidase IV 82.10% 95.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.72% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.55% 89.50%
CHEMBL3524 P56524 Histone deacetylase 4 80.40% 92.97%
CHEMBL238 Q01959 Dopamine transporter 80.27% 95.88%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.18% 99.18%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 80.13% 95.27%

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.
Gymnosphaera podophylla

Cross-Links

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PubChem 162865417
LOTUS LTS0251349
wikiData Q105225071