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[(1S,3R)-3-[(5R,8S,9S,10S,11R,12S,14R)-11,12-dihydroxy-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(2R)-3,3-dimethyloxiran-2-yl]butyl] acetate

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 8a41425c-07e6-47e5-bd60-f300ed3c8c3c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(1S,3R)-3-[(5R,8S,9S,10S,11R,12S,14R)-11,12-dihydroxy-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(2R)-3,3-dimethyloxiran-2-yl]butyl] acetate
SMILES (Canonical) CC(CC(C1C(O1)(C)C)OC(=O)C)C2=C3C(C(C4C5(CCC(=O)C(C5CCC4(C3(CC2=O)C)C)(C)C)C)O)O
SMILES (Isomeric) C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)OC(=O)C)C2=C3[C@@H]([C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2=O)C)C)(C)C)C)O)O
InChI InChI=1S/C32H48O7/c1-16(14-19(38-17(2)33)27-29(5,6)39-27)22-18(34)15-32(9)23(22)24(36)25(37)26-30(7)12-11-21(35)28(3,4)20(30)10-13-31(26,32)8/h16,19-20,24-27,36-37H,10-15H2,1-9H3/t16-,19+,20+,24+,25+,26+,27-,30+,31+,32+/m1/s1
InChI Key ZBRYWVAHWCZKHX-AJPYGXQBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H48O7
Molecular Weight 544.70 g/mol
Exact Mass 544.34000387 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 4.56
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,3R)-3-[(5R,8S,9S,10S,11R,12S,14R)-11,12-dihydroxy-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(2R)-3,3-dimethyloxiran-2-yl]butyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9571 95.71%
Caco-2 - 0.7477 74.77%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7723 77.23%
OATP2B1 inhibitior - 0.8583 85.83%
OATP1B1 inhibitior + 0.8141 81.41%
OATP1B3 inhibitior + 0.8345 83.45%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.7460 74.60%
P-glycoprotein inhibitior + 0.6900 69.00%
P-glycoprotein substrate - 0.5282 52.82%
CYP3A4 substrate + 0.6884 68.84%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8923 89.23%
CYP3A4 inhibition - 0.7179 71.79%
CYP2C9 inhibition - 0.7070 70.70%
CYP2C19 inhibition - 0.7972 79.72%
CYP2D6 inhibition - 0.9347 93.47%
CYP1A2 inhibition - 0.5671 56.71%
CYP2C8 inhibition + 0.5874 58.74%
CYP inhibitory promiscuity - 0.8733 87.33%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5878 58.78%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9193 91.93%
Skin irritation + 0.5452 54.52%
Skin corrosion - 0.9296 92.96%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5082 50.82%
Micronuclear - 0.6000 60.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.8067 80.67%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.7218 72.18%
Acute Oral Toxicity (c) III 0.3738 37.38%
Estrogen receptor binding + 0.6810 68.10%
Androgen receptor binding + 0.7292 72.92%
Thyroid receptor binding + 0.5273 52.73%
Glucocorticoid receptor binding + 0.7188 71.88%
Aromatase binding + 0.7684 76.84%
PPAR gamma + 0.5656 56.56%
Honey bee toxicity - 0.6962 69.62%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9958 99.58%

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 97.61% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.97% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.49% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.45% 94.45%
CHEMBL204 P00734 Thrombin 92.29% 96.01%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 90.96% 93.04%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.45% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.18% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.46% 97.09%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.54% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.36% 94.00%
CHEMBL259 P32245 Melanocortin receptor 4 84.36% 95.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.87% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.76% 97.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.30% 82.69%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.99% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.97% 90.71%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.90% 89.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.67% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.62% 92.62%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.41% 95.71%

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 70688546
NPASS NPC9457