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[(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(8S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate;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 222d9a1c-525d-4e2c-833d-21d9028c19db
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(8S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate;acetate
SMILES (Canonical) CC(CC(C1C(O1)(C)C)OC(=O)C)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O.CC(=O)[O-]
SMILES (Isomeric) C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)OC(=O)C)C2=C3C[C@@H](C4[C@]5(CCC(=O)C(C5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O.CC(=O)[O-]
InChI InChI=1S/C32H50O5.C2H4O2/c1-18(16-23(36-19(2)33)27-29(5,6)37-27)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(35)28(3,4)24(30)11-15-32(26,31)9;1-2(3)4/h18,22-24,26-27,34H,10-17H2,1-9H3;1H3,(H,3,4)/p-1/t18-,22+,23+,24?,26?,27-,30+,31+,32+;/m1./s1
InChI Key WMXVAVICMBHNJA-SMZLEHDLSA-M
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H53O7-
Molecular Weight 573.80 g/mol
Exact Mass 573.37912903 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 5.17
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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SMR001397337

2D Structure

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2D Structure of [(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(8S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate;acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9439 94.39%
Caco-2 - 0.6876 68.76%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7472 74.72%
OATP2B1 inhibitior - 0.7141 71.41%
OATP1B1 inhibitior + 0.7983 79.83%
OATP1B3 inhibitior + 0.8698 86.98%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.7210 72.10%
P-glycoprotein inhibitior + 0.6461 64.61%
P-glycoprotein substrate - 0.5665 56.65%
CYP3A4 substrate + 0.6938 69.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8672 86.72%
CYP3A4 inhibition - 0.6472 64.72%
CYP2C9 inhibition - 0.7401 74.01%
CYP2C19 inhibition - 0.8005 80.05%
CYP2D6 inhibition - 0.9243 92.43%
CYP1A2 inhibition - 0.7207 72.07%
CYP2C8 inhibition + 0.5764 57.64%
CYP inhibitory promiscuity - 0.8980 89.80%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5968 59.68%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9173 91.73%
Skin irritation + 0.5481 54.81%
Skin corrosion - 0.9238 92.38%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.8236 82.36%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.8015 80.15%
Acute Oral Toxicity (c) III 0.4642 46.42%
Estrogen receptor binding + 0.6823 68.23%
Androgen receptor binding + 0.7417 74.17%
Thyroid receptor binding + 0.5863 58.63%
Glucocorticoid receptor binding + 0.7550 75.50%
Aromatase binding + 0.7245 72.45%
PPAR gamma + 0.5631 56.31%
Honey bee toxicity - 0.7300 73.00%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9924 99.24%

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 97.65% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.65% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.07% 98.95%
CHEMBL204 P00734 Thrombin 92.70% 96.01%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.95% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.19% 94.45%
CHEMBL3837 P07711 Cathepsin L 88.38% 96.61%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.95% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.68% 97.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.15% 93.04%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.47% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.29% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 82.18% 91.19%
CHEMBL1914 P06276 Butyrylcholinesterase 82.17% 95.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.17% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.64% 96.38%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.01% 95.71%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.87% 89.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.87% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.63% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.19% 94.00%

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 45479860
NPASS NPC17319