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[6-Hydroxy-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-4-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 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 0f4e81cc-54e8-4b1d-b5a8-e6189e65e871
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [6-hydroxy-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-4-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
SMILES (Canonical) CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C)O)OC(=O)C)C)C
SMILES (Isomeric) CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C)O)OC(=O)C)C)C
InChI InChI=1S/C32H52O3/c1-20(2)10-9-11-21(3)23-14-15-30(8)25-13-12-24-28(5,6)26(34)18-27(35-22(4)33)32(24)19-31(25,32)17-16-29(23,30)7/h10,21,23-27,34H,9,11-19H2,1-8H3
InChI Key VIASXDQRTRRXGB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H52O3
Molecular Weight 484.80 g/mol
Exact Mass 484.39164552 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 9.20
Atomic LogP (AlogP) 7.71
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-Hydroxy-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-4-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9951 99.51%
Caco-2 - 0.5763 57.63%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6951 69.51%
OATP2B1 inhibitior - 0.7175 71.75%
OATP1B1 inhibitior + 0.7963 79.63%
OATP1B3 inhibitior + 0.8927 89.27%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9325 93.25%
P-glycoprotein inhibitior - 0.4346 43.46%
P-glycoprotein substrate - 0.6662 66.62%
CYP3A4 substrate + 0.6871 68.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8386 83.86%
CYP3A4 inhibition - 0.8875 88.75%
CYP2C9 inhibition - 0.5945 59.45%
CYP2C19 inhibition - 0.6559 65.59%
CYP2D6 inhibition - 0.9519 95.19%
CYP1A2 inhibition - 0.8090 80.90%
CYP2C8 inhibition - 0.6152 61.52%
CYP inhibitory promiscuity - 0.7882 78.82%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5784 57.84%
Eye corrosion - 0.9934 99.34%
Eye irritation - 0.9360 93.60%
Skin irritation + 0.6149 61.49%
Skin corrosion - 0.9536 95.36%
Ames mutagenesis - 0.6965 69.65%
Human Ether-a-go-go-Related Gene inhibition + 0.6788 67.88%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.6878 68.78%
skin sensitisation - 0.6424 64.24%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7229 72.29%
Acute Oral Toxicity (c) I 0.5485 54.85%
Estrogen receptor binding + 0.8239 82.39%
Androgen receptor binding + 0.7391 73.91%
Thyroid receptor binding + 0.6055 60.55%
Glucocorticoid receptor binding + 0.7853 78.53%
Aromatase binding + 0.7934 79.34%
PPAR gamma + 0.6755 67.55%
Honey bee toxicity - 0.6319 63.19%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5055 50.55%
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 98.06% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.55% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.72% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 91.27% 91.19%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.08% 91.11%
CHEMBL284 P27487 Dipeptidyl peptidase IV 90.37% 95.69%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.15% 96.95%
CHEMBL1914 P06276 Butyrylcholinesterase 90.04% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.25% 97.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.68% 91.24%
CHEMBL2581 P07339 Cathepsin D 86.74% 98.95%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.53% 89.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.21% 93.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.94% 93.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.86% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.40% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.10% 95.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.00% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.54% 95.71%
CHEMBL3837 P07711 Cathepsin L 83.30% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.96% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.47% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.42% 95.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.37% 98.75%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.81% 94.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.68% 91.07%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.68% 82.69%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.24% 96.38%

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.
Commiphora kua

Cross-Links

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PubChem 14191330
LOTUS LTS0185764
wikiData Q105286727