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3-[2-[[15-[4-Acetyloxy-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-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 106f859b-5bae-49f4-b719-d9822651b331
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name 3-[2-[[15-[4-acetyloxy-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3-oxopropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H60O13/c1-19(15-22(50-20(2)41)33-36(5,6)53-33)28-30(47)32(48)38(8)24-10-9-23-35(3,4)25(11-12-39(23)18-40(24,39)14-13-37(28,38)7)51-34-31(29(46)21(42)17-49-34)52-27(45)16-26(43)44/h19,21-25,28-29,31-34,42,46,48H,9-18H2,1-8H3,(H,43,44)
InChI Key PTPHVEAWQXGOCE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H60O13
Molecular Weight 748.90 g/mol
Exact Mass 748.40339196 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 3.56
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[2-[[15-[4-Acetyloxy-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-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 + 0.8254 82.54%
Caco-2 - 0.8728 87.28%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8059 80.59%
OATP2B1 inhibitior - 0.8710 87.10%
OATP1B1 inhibitior + 0.8033 80.33%
OATP1B3 inhibitior + 0.8748 87.48%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.4633 46.33%
P-glycoprotein inhibitior + 0.7763 77.63%
P-glycoprotein substrate + 0.6755 67.55%
CYP3A4 substrate + 0.7230 72.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8807 88.07%
CYP3A4 inhibition - 0.7971 79.71%
CYP2C9 inhibition - 0.7571 75.71%
CYP2C19 inhibition - 0.8573 85.73%
CYP2D6 inhibition - 0.9576 95.76%
CYP1A2 inhibition - 0.8408 84.08%
CYP2C8 inhibition + 0.7075 70.75%
CYP inhibitory promiscuity - 0.9793 97.93%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6854 68.54%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9114 91.14%
Skin irritation - 0.6463 64.63%
Skin corrosion - 0.9368 93.68%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5069 50.69%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.5694 56.94%
skin sensitisation - 0.9028 90.28%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8208 82.08%
Acute Oral Toxicity (c) I 0.4907 49.07%
Estrogen receptor binding + 0.7452 74.52%
Androgen receptor binding + 0.7480 74.80%
Thyroid receptor binding - 0.5521 55.21%
Glucocorticoid receptor binding + 0.7750 77.50%
Aromatase binding + 0.7131 71.31%
PPAR gamma + 0.7448 74.48%
Honey bee toxicity - 0.6893 68.93%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9603 96.03%

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 98.01% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.60% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.68% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 94.62% 90.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.33% 92.88%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.54% 95.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.09% 98.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.03% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 89.77% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.32% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.09% 94.45%
CHEMBL1075317 P61964 WD repeat-containing protein 5 85.74% 96.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.37% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.37% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.14% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.13% 99.17%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.35% 97.28%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.33% 89.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.86% 96.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.16% 94.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.97% 93.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.75% 96.77%
CHEMBL5028 O14672 ADAM10 82.47% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.18% 91.07%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.70% 89.34%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.47% 82.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.02% 96.38%
CHEMBL5255 O00206 Toll-like receptor 4 80.57% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.45% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.06% 91.24%

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.
Actaea simplex

Cross-Links

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PubChem 85262765
LOTUS LTS0233167
wikiData Q105214807