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[17-acetyl-12-acetyloxy-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 3,4-dimethylpent-3-enoate

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 07ea5fdb-4755-4145-b15f-4c8a8d22c9ac
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [17-acetyl-12-acetyloxy-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 3,4-dimethylpent-3-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H51NO5/c1-18(2)19(3)16-27(36)38-29-28-24(11-10-22-17-23(33(8)9)14-15-31(22,28)6)26-13-12-25(20(4)34)32(26,7)30(29)37-21(5)35/h22-26,28-30H,10-17H2,1-9H3
InChI Key YGGLFLYOEHJHSC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H51NO5
Molecular Weight 529.70 g/mol
Exact Mass 529.37672373 g/mol
Topological Polar Surface Area (TPSA) 72.90 Ų
XlogP 6.60
Atomic LogP (AlogP) 5.97
H-Bond Acceptor 6
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 [17-acetyl-12-acetyloxy-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 3,4-dimethylpent-3-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9788 97.88%
Caco-2 - 0.6688 66.88%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5914 59.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8432 84.32%
OATP1B3 inhibitior + 0.8922 89.22%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9327 93.27%
P-glycoprotein inhibitior + 0.7694 76.94%
P-glycoprotein substrate + 0.5664 56.64%
CYP3A4 substrate + 0.7524 75.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7167 71.67%
CYP3A4 inhibition + 0.5420 54.20%
CYP2C9 inhibition - 0.8102 81.02%
CYP2C19 inhibition - 0.8500 85.00%
CYP2D6 inhibition - 0.8593 85.93%
CYP1A2 inhibition - 0.8294 82.94%
CYP2C8 inhibition + 0.5336 53.36%
CYP inhibitory promiscuity - 0.7515 75.15%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5617 56.17%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9019 90.19%
Skin irritation - 0.6869 68.69%
Skin corrosion - 0.9164 91.64%
Ames mutagenesis - 0.7361 73.61%
Human Ether-a-go-go-Related Gene inhibition - 0.4158 41.58%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.5048 50.48%
skin sensitisation - 0.8266 82.66%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6610 66.10%
Acute Oral Toxicity (c) III 0.6599 65.99%
Estrogen receptor binding + 0.8155 81.55%
Androgen receptor binding + 0.6966 69.66%
Thyroid receptor binding - 0.5295 52.95%
Glucocorticoid receptor binding + 0.7425 74.25%
Aromatase binding + 0.6686 66.86%
PPAR gamma + 0.7014 70.14%
Honey bee toxicity - 0.5908 59.08%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9889 98.89%

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 99.00% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.54% 96.38%
CHEMBL221 P23219 Cyclooxygenase-1 95.50% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.30% 91.11%
CHEMBL204 P00734 Thrombin 91.29% 96.01%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 90.90% 98.99%
CHEMBL340 P08684 Cytochrome P450 3A4 90.88% 91.19%
CHEMBL2996 Q05655 Protein kinase C delta 90.47% 97.79%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.77% 94.33%
CHEMBL237 P41145 Kappa opioid receptor 89.71% 98.10%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 88.79% 97.50%
CHEMBL2581 P07339 Cathepsin D 87.35% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.33% 95.89%
CHEMBL233 P35372 Mu opioid receptor 87.17% 97.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.67% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.62% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.38% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.17% 93.04%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.68% 93.03%
CHEMBL228 P31645 Serotonin transporter 82.96% 95.51%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.18% 96.77%
CHEMBL5028 O14672 ADAM10 82.04% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 81.65% 92.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.33% 92.62%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 81.04% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.42% 98.75%

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.
Pachysandra axillaris

Cross-Links

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PubChem 163037625
LOTUS LTS0253084
wikiData Q105348076