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5-acetyloxy-6-(15-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic 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 0c741c4f-db85-4831-bfb7-b3c08fe056c5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 5-acetyloxy-6-(15-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
SMILES (Canonical) CC(C1CC(C2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)OC(=O)C)C(CC=C(C)C(=O)O)OC(=O)C
SMILES (Isomeric) CC(C1CC(C2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)OC(=O)C)C(CC=C(C)C(=O)O)OC(=O)C
InChI InChI=1S/C34H52O7/c1-19(30(38)39)10-12-26(40-21(3)35)20(2)25-18-29(41-22(4)36)34(9)24-11-13-27-31(5,6)28(37)15-16-32(27,7)23(24)14-17-33(25,34)8/h10,20,25-29,37H,11-18H2,1-9H3,(H,38,39)
InChI Key QLSUXTCZOZDHKO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H52O7
Molecular Weight 572.80 g/mol
Exact Mass 572.37130399 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 6.63
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-acetyloxy-6-(15-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9937 99.37%
Caco-2 - 0.7642 76.42%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8894 88.94%
OATP2B1 inhibitior - 0.7179 71.79%
OATP1B1 inhibitior + 0.7250 72.50%
OATP1B3 inhibitior - 0.4805 48.05%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6782 67.82%
BSEP inhibitior + 0.9357 93.57%
P-glycoprotein inhibitior + 0.7691 76.91%
P-glycoprotein substrate - 0.6887 68.87%
CYP3A4 substrate + 0.6882 68.82%
CYP2C9 substrate - 0.7828 78.28%
CYP2D6 substrate - 0.9079 90.79%
CYP3A4 inhibition - 0.7903 79.03%
CYP2C9 inhibition - 0.8770 87.70%
CYP2C19 inhibition - 0.9365 93.65%
CYP2D6 inhibition - 0.9525 95.25%
CYP1A2 inhibition - 0.9161 91.61%
CYP2C8 inhibition + 0.6411 64.11%
CYP inhibitory promiscuity - 0.8232 82.32%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7034 70.34%
Eye corrosion - 0.9952 99.52%
Eye irritation - 0.9195 91.95%
Skin irritation + 0.6795 67.95%
Skin corrosion - 0.9602 96.02%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5194 51.94%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.7232 72.32%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.8769 87.69%
Acute Oral Toxicity (c) III 0.6620 66.20%
Estrogen receptor binding + 0.7425 74.25%
Androgen receptor binding + 0.7106 71.06%
Thyroid receptor binding + 0.5362 53.62%
Glucocorticoid receptor binding + 0.8570 85.70%
Aromatase binding + 0.8239 82.39%
PPAR gamma + 0.7167 71.67%
Honey bee toxicity - 0.7379 73.79%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5510 55.10%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.20% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.20% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.52% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.91% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.23% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 88.30% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.24% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.92% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.87% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.72% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.63% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.42% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.18% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.69% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.26% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.96% 99.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.58% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.44% 89.00%
CHEMBL284 P27487 Dipeptidyl peptidase IV 82.12% 95.69%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.98% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.92% 86.33%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 81.33% 92.95%
CHEMBL226 P30542 Adenosine A1 receptor 81.21% 95.93%
CHEMBL5028 O14672 ADAM10 81.14% 97.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.53% 89.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.16% 82.69%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162816153
LOTUS LTS0236443
wikiData Q104195949