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3-(4-Hydroxyphenyl)-1-[7,7,12,16-tetramethyl-15-(5,5,6-trimethylhept-6-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]prop-2-en-1-one

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 01cfcecf-e638-423d-aa45-3dfd37b85956
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 3-(4-hydroxyphenyl)-1-[7,7,12,16-tetramethyl-15-(5,5,6-trimethylhept-6-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]prop-2-en-1-one
SMILES (Canonical) CC(CCC(C)(C)C(=C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)C(=O)C=CC6=CC=C(C=C6)O)C)C
SMILES (Isomeric) CC(CCC(C)(C)C(=C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)C(=O)C=CC6=CC=C(C=C6)O)C)C
InChI InChI=1S/C41H60O2/c1-27(2)36(4,5)21-18-28(3)31-19-22-39(9)35-17-16-34-37(6,7)32(33(43)15-12-29-10-13-30(42)14-11-29)20-23-40(34)26-41(35,40)25-24-38(31,39)8/h10-15,28,31-32,34-35,42H,1,16-26H2,2-9H3
InChI Key JMXMIHVPTCKCDT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H60O2
Molecular Weight 584.90 g/mol
Exact Mass 584.45933115 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 13.20
Atomic LogP (AlogP) 11.05
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-(4-Hydroxyphenyl)-1-[7,7,12,16-tetramethyl-15-(5,5,6-trimethylhept-6-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]prop-2-en-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.7899 78.99%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6337 63.37%
OATP2B1 inhibitior - 0.5698 56.98%
OATP1B1 inhibitior + 0.8367 83.67%
OATP1B3 inhibitior + 0.8121 81.21%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9642 96.42%
P-glycoprotein inhibitior + 0.7218 72.18%
P-glycoprotein substrate + 0.6115 61.15%
CYP3A4 substrate + 0.6918 69.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8299 82.99%
CYP3A4 inhibition - 0.6917 69.17%
CYP2C9 inhibition - 0.6480 64.80%
CYP2C19 inhibition + 0.5488 54.88%
CYP2D6 inhibition - 0.9117 91.17%
CYP1A2 inhibition + 0.5756 57.56%
CYP2C8 inhibition + 0.7298 72.98%
CYP inhibitory promiscuity + 0.5145 51.45%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6056 60.56%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9380 93.80%
Skin irritation - 0.6201 62.01%
Skin corrosion - 0.9528 95.28%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8558 85.58%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7084 70.84%
skin sensitisation - 0.5483 54.83%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.4793 47.93%
Acute Oral Toxicity (c) III 0.6105 61.05%
Estrogen receptor binding + 0.7901 79.01%
Androgen receptor binding + 0.8190 81.90%
Thyroid receptor binding + 0.5706 57.06%
Glucocorticoid receptor binding + 0.7768 77.68%
Aromatase binding + 0.7645 76.45%
PPAR gamma + 0.7230 72.30%
Honey bee toxicity - 0.7310 73.10%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 1.0000 100.00%

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 98.35% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.88% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.69% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.97% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.28% 94.45%
CHEMBL233 P35372 Mu opioid receptor 92.77% 97.93%
CHEMBL206 P03372 Estrogen receptor alpha 92.18% 97.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.98% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.28% 89.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 89.09% 90.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.96% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.10% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 87.98% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.66% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.14% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.64% 100.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.09% 91.71%
CHEMBL2514 O95665 Neurotensin receptor 2 84.50% 100.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 83.92% 85.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.68% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.10% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.03% 96.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.51% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.14% 95.89%

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.
There are no matching plants.

Cross-Links

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PubChem 163014041
LOTUS LTS0188411
wikiData Q104169690