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[14-[(6-Acetyloxy-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl]-2,8,16-trihydroxy-5,5,9-trimethyl-12,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 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 970f147b-3c13-4794-9c3b-b336c941ad66
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [14-[(6-acetyloxy-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl]-2,8,16-trihydroxy-5,5,9-trimethyl-12,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
SMILES (Canonical) CC(=O)OC1CC(C2(C(C1(C)C)CC(C34C2CC(=O)C(C3O)C(C4=O)CC5C6C7(C(CC(C68C(C(C5=O)C(=C)C8=O)O)O)C(C(CC7O)OC(=O)C)(C)C)C)O)C)O
SMILES (Isomeric) CC(=O)OC1CC(C2(C(C1(C)C)CC(C34C2CC(=O)C(C3O)C(C4=O)CC5C6C7(C(CC(C68C(C(C5=O)C(=C)C8=O)O)O)C(C(CC7O)OC(=O)C)(C)C)C)O)C)O
InChI InChI=1S/C44H60O14/c1-16-31-33(52)20(34-42(9)23(13-28(51)44(34,35(16)53)37(31)55)40(6,7)30(15-26(42)49)58-18(3)46)10-19-32-21(47)11-24-41(8)22(12-27(50)43(24,36(19)54)38(32)56)39(4,5)29(14-25(41)48)57-17(2)45/h19-20,22-32,34,37-38,48-51,55-56H,1,10-15H2,2-9H3
InChI Key VNKJHHAOQJSJOU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H60O14
Molecular Weight 812.90 g/mol
Exact Mass 812.39830658 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 1.26
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [14-[(6-Acetyloxy-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl]-2,8,16-trihydroxy-5,5,9-trimethyl-12,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9755 97.55%
Caco-2 - 0.8611 86.11%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5983 59.83%
OATP2B1 inhibitior - 0.8635 86.35%
OATP1B1 inhibitior + 0.8207 82.07%
OATP1B3 inhibitior + 0.8216 82.16%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7201 72.01%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.5684 56.84%
CYP3A4 substrate + 0.6969 69.69%
CYP2C9 substrate - 0.7947 79.47%
CYP2D6 substrate - 0.8731 87.31%
CYP3A4 inhibition - 0.7491 74.91%
CYP2C9 inhibition - 0.8312 83.12%
CYP2C19 inhibition - 0.8288 82.88%
CYP2D6 inhibition - 0.9239 92.39%
CYP1A2 inhibition - 0.8736 87.36%
CYP2C8 inhibition + 0.6424 64.24%
CYP inhibitory promiscuity - 0.7708 77.08%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6610 66.10%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9014 90.14%
Skin irritation - 0.5215 52.15%
Skin corrosion - 0.9327 93.27%
Ames mutagenesis - 0.6564 65.64%
Human Ether-a-go-go-Related Gene inhibition + 0.6613 66.13%
Micronuclear - 0.6100 61.00%
Hepatotoxicity + 0.5033 50.33%
skin sensitisation - 0.6486 64.86%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.8567 85.67%
Acute Oral Toxicity (c) I 0.5216 52.16%
Estrogen receptor binding + 0.7652 76.52%
Androgen receptor binding + 0.7470 74.70%
Thyroid receptor binding + 0.5280 52.80%
Glucocorticoid receptor binding + 0.7227 72.27%
Aromatase binding + 0.6534 65.34%
PPAR gamma + 0.7319 73.19%
Honey bee toxicity - 0.5880 58.80%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5187 51.87%
Fish aquatic toxicity + 0.9952 99.52%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.20% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.94% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.53% 96.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.83% 96.95%
CHEMBL4040 P28482 MAP kinase ERK2 92.44% 83.82%
CHEMBL2581 P07339 Cathepsin D 89.33% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.13% 97.09%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.74% 97.28%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.68% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.78% 85.14%
CHEMBL2996 Q05655 Protein kinase C delta 85.13% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.30% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 84.24% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 83.08% 91.19%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.21% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.11% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.98% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.43% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.56% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.27% 93.00%

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.
Isodon pharicus

Cross-Links

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PubChem 163067620
LOTUS LTS0052671
wikiData Q105289688