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[2-acetyloxy-12-hydroxy-17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-hydroxy-5-[(3-methoxy-3-oxo-1-phenylprop-1-en-2-yl)amino]-3-methyl-5-oxopentanoate

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 bc6abb42-ce2f-4946-b47d-d22a2cc8ce66
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [2-acetyloxy-12-hydroxy-17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-hydroxy-5-[(3-methoxy-3-oxo-1-phenylprop-1-en-2-yl)amino]-3-methyl-5-oxopentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H69NO12/c1-27(50)59-34-24-46(7)32-23-36(51)48(9)30(29-16-19-37(44(4,5)56)60-41(29)54)20-21-47(48,8)31(32)17-18-35(46)43(2,3)40(34)61-39(53)26-45(6,57)25-38(52)49-33(42(55)58-10)22-28-14-12-11-13-15-28/h11-15,22,29-30,34-37,40-41,51,54,56-57H,16-21,23-26H2,1-10H3,(H,49,52)
InChI Key IXOHNANPKRRVME-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C48H69NO12
Molecular Weight 852.10 g/mol
Exact Mass 851.48197664 g/mol
Topological Polar Surface Area (TPSA) 198.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.91
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-acetyloxy-12-hydroxy-17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-hydroxy-5-[(3-methoxy-3-oxo-1-phenylprop-1-en-2-yl)amino]-3-methyl-5-oxopentanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9472 94.72%
Caco-2 - 0.8568 85.68%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5641 56.41%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7975 79.75%
OATP1B3 inhibitior + 0.9232 92.32%
MATE1 inhibitior - 0.8900 89.00%
OCT2 inhibitior - 0.8072 80.72%
BSEP inhibitior + 0.9782 97.82%
P-glycoprotein inhibitior + 0.7675 76.75%
P-glycoprotein substrate + 0.7180 71.80%
CYP3A4 substrate + 0.7495 74.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8746 87.46%
CYP3A4 inhibition + 0.5249 52.49%
CYP2C9 inhibition - 0.6625 66.25%
CYP2C19 inhibition - 0.6163 61.63%
CYP2D6 inhibition - 0.9083 90.83%
CYP1A2 inhibition - 0.7782 77.82%
CYP2C8 inhibition + 0.8213 82.13%
CYP inhibitory promiscuity + 0.6198 61.98%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5295 52.95%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9074 90.74%
Skin irritation - 0.7238 72.38%
Skin corrosion - 0.9249 92.49%
Ames mutagenesis - 0.6336 63.36%
Human Ether-a-go-go-Related Gene inhibition + 0.6952 69.52%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8530 85.30%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7370 73.70%
Acute Oral Toxicity (c) III 0.4432 44.32%
Estrogen receptor binding + 0.7999 79.99%
Androgen receptor binding + 0.7752 77.52%
Thyroid receptor binding + 0.6499 64.99%
Glucocorticoid receptor binding + 0.8030 80.30%
Aromatase binding + 0.6486 64.86%
PPAR gamma + 0.8087 80.87%
Honey bee toxicity - 0.6470 64.70%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9653 96.53%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.68% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.92% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.03% 86.33%
CHEMBL2581 P07339 Cathepsin D 95.30% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.21% 95.56%
CHEMBL5028 O14672 ADAM10 92.77% 97.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.62% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 92.22% 90.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.44% 91.07%
CHEMBL3401 O75469 Pregnane X receptor 87.80% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.38% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.22% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.98% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.04% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.01% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.86% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.11% 97.09%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.89% 94.08%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 82.71% 81.29%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.74% 97.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.42% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.26% 93.00%

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 72769905
LOTUS LTS0166719
wikiData Q104169236