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6-(3-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-2-enoic 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 f29855f2-1a3b-44cc-b351-43355017d8e3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 6-(3-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-2-enoic acid
SMILES (Canonical) CC(CC(=O)C=C(C)C(=O)O)C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)O
SMILES (Isomeric) CC(CC(=O)C=C(C)C(=O)O)C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)O
InChI InChI=1S/C32H46O6/c1-18(15-21(34)16-19(2)28(36)37)24-17-26(35)32(8)23-9-10-25-29(4,5)27(38-20(3)33)12-13-30(25,6)22(23)11-14-31(24,32)7/h9,11,16,18,24-27,35H,10,12-15,17H2,1-8H3,(H,36,37)
InChI Key SUTMBPWDBAUJCG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H46O6
Molecular Weight 526.70 g/mol
Exact Mass 526.32943918 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 6.04
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-(3-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-2-enoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9910 99.10%
Caco-2 - 0.7100 71.00%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8615 86.15%
OATP2B1 inhibitior - 0.8580 85.80%
OATP1B1 inhibitior + 0.7843 78.43%
OATP1B3 inhibitior - 0.3495 34.95%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9361 93.61%
P-glycoprotein inhibitior + 0.7435 74.35%
P-glycoprotein substrate - 0.5276 52.76%
CYP3A4 substrate + 0.6938 69.38%
CYP2C9 substrate - 0.7791 77.91%
CYP2D6 substrate - 0.9072 90.72%
CYP3A4 inhibition - 0.7659 76.59%
CYP2C9 inhibition - 0.8967 89.67%
CYP2C19 inhibition - 0.9479 94.79%
CYP2D6 inhibition - 0.9376 93.76%
CYP1A2 inhibition - 0.8725 87.25%
CYP2C8 inhibition + 0.6283 62.83%
CYP inhibitory promiscuity - 0.8098 80.98%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6929 69.29%
Eye corrosion - 0.9953 99.53%
Eye irritation - 0.9402 94.02%
Skin irritation + 0.7286 72.86%
Skin corrosion - 0.9602 96.02%
Ames mutagenesis - 0.5844 58.44%
Human Ether-a-go-go-Related Gene inhibition + 0.6845 68.45%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.6084 60.84%
skin sensitisation - 0.7222 72.22%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.6383 63.83%
Acute Oral Toxicity (c) III 0.7156 71.56%
Estrogen receptor binding + 0.6789 67.89%
Androgen receptor binding + 0.7438 74.38%
Thyroid receptor binding + 0.6038 60.38%
Glucocorticoid receptor binding + 0.7943 79.43%
Aromatase binding + 0.7888 78.88%
PPAR gamma + 0.6802 68.02%
Honey bee toxicity - 0.7296 72.96%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5455 54.55%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.74% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.10% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 96.53% 90.17%
CHEMBL2581 P07339 Cathepsin D 94.20% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.78% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.63% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.93% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.90% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.24% 97.25%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.81% 97.21%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.80% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 85.78% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.71% 96.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.23% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.86% 100.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.40% 94.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.38% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.33% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.30% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 81.41% 97.79%
CHEMBL5028 O14672 ADAM10 81.09% 97.50%
CHEMBL4208 P20618 Proteasome component C5 81.09% 90.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.92% 96.47%

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 162995361
LOTUS LTS0257950
wikiData Q105261433