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3-[[12-Acetyloxy-17-[5-(2-hydroxypropan-2-yl)oxolan-2-yl]-4,4,8,10,13,14-hexamethyl-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid

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 aad39bcf-5251-445d-9192-8f42819e9786
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name 3-[[12-acetyloxy-17-[5-(2-hydroxypropan-2-yl)oxolan-2-yl]-4,4,8,10,13,14-hexamethyl-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid
SMILES (Canonical) CC(=O)OC1CC2C3(CCC(C(C3CCC2(C4(C1(C(CC4)C5CCC(O5)C(C)(C)O)C)C)C)(C)C)OC(=O)CC(=O)O)C
SMILES (Isomeric) CC(=O)OC1CC2C3(CCC(C(C3CCC2(C4(C1(C(CC4)C5CCC(O5)C(C)(C)O)C)C)C)(C)C)OC(=O)CC(=O)O)C
InChI InChI=1S/C35H56O8/c1-20(36)41-27-18-24-32(6)15-14-25(43-29(39)19-28(37)38)30(2,3)23(32)13-16-33(24,7)34(8)17-12-21(35(27,34)9)22-10-11-26(42-22)31(4,5)40/h21-27,40H,10-19H2,1-9H3,(H,37,38)
InChI Key NKTTWQUNRUHARF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H56O8
Molecular Weight 604.80 g/mol
Exact Mass 604.39751874 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 7.00
Atomic LogP (AlogP) 6.31
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[[12-Acetyloxy-17-[5-(2-hydroxypropan-2-yl)oxolan-2-yl]-4,4,8,10,13,14-hexamethyl-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9783 97.83%
Caco-2 - 0.8141 81.41%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8106 81.06%
OATP2B1 inhibitior - 0.5681 56.81%
OATP1B1 inhibitior + 0.7906 79.06%
OATP1B3 inhibitior + 0.7953 79.53%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9037 90.37%
BSEP inhibitior + 0.6262 62.62%
P-glycoprotein inhibitior + 0.7577 75.77%
P-glycoprotein substrate - 0.5829 58.29%
CYP3A4 substrate + 0.7408 74.08%
CYP2C9 substrate - 0.8096 80.96%
CYP2D6 substrate - 0.8754 87.54%
CYP3A4 inhibition + 0.5307 53.07%
CYP2C9 inhibition - 0.7649 76.49%
CYP2C19 inhibition - 0.7710 77.10%
CYP2D6 inhibition - 0.9644 96.44%
CYP1A2 inhibition - 0.8622 86.22%
CYP2C8 inhibition + 0.6592 65.92%
CYP inhibitory promiscuity - 0.9151 91.51%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6273 62.73%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9081 90.81%
Skin irritation - 0.5379 53.79%
Skin corrosion - 0.9133 91.33%
Ames mutagenesis - 0.6237 62.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4006 40.06%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.7343 73.43%
skin sensitisation - 0.9038 90.38%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.5811 58.11%
Acute Oral Toxicity (c) I 0.7112 71.12%
Estrogen receptor binding + 0.6825 68.25%
Androgen receptor binding + 0.6899 68.99%
Thyroid receptor binding - 0.5116 51.16%
Glucocorticoid receptor binding + 0.7388 73.88%
Aromatase binding + 0.7503 75.03%
PPAR gamma + 0.7294 72.94%
Honey bee toxicity - 0.7412 74.12%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9865 98.65%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.99% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.30% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.57% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.44% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 89.76% 91.19%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 89.59% 100.00%
CHEMBL5028 O14672 ADAM10 89.00% 97.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 87.15% 95.71%
CHEMBL237 P41145 Kappa opioid receptor 86.68% 98.10%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.35% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.10% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.65% 92.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.29% 89.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.60% 93.04%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.23% 89.34%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.77% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.27% 94.33%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.79% 82.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.67% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.37% 97.28%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.79% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.74% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.53% 97.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.53% 96.90%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 80.19% 81.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.13% 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.
Betula glandulosa

Cross-Links

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PubChem 163073187
LOTUS LTS0136039
wikiData Q105181097