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17-[6-(hydroxymethyl)-5-oxohept-6-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione

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 f42bba9c-8cca-461c-9782-064dfcd5adfd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 17-[6-(hydroxymethyl)-5-oxohept-6-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H44O4/c1-18(8-9-22(32)19(2)17-31)20-10-15-30(7)26-21(11-14-29(20,30)6)28(5)13-12-25(34)27(3,4)24(28)16-23(26)33/h18,20,24,31H,2,8-17H2,1,3-7H3
InChI Key BJWLOIPUZZBIEJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H44O4
Molecular Weight 468.70 g/mol
Exact Mass 468.32395988 g/mol
Topological Polar Surface Area (TPSA) 71.40 Ų
XlogP 4.90
Atomic LogP (AlogP) 6.02
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-[6-(hydroxymethyl)-5-oxohept-6-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9912 99.12%
Caco-2 - 0.5644 56.44%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.8094 80.94%
OATP2B1 inhibitior - 0.7192 71.92%
OATP1B1 inhibitior + 0.7998 79.98%
OATP1B3 inhibitior + 0.8722 87.22%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior + 0.6341 63.41%
BSEP inhibitior + 0.7803 78.03%
P-glycoprotein inhibitior + 0.6301 63.01%
P-glycoprotein substrate - 0.5756 57.56%
CYP3A4 substrate + 0.6579 65.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8859 88.59%
CYP3A4 inhibition - 0.8042 80.42%
CYP2C9 inhibition - 0.8579 85.79%
CYP2C19 inhibition - 0.9089 90.89%
CYP2D6 inhibition - 0.9493 94.93%
CYP1A2 inhibition - 0.8254 82.54%
CYP2C8 inhibition + 0.4533 45.33%
CYP inhibitory promiscuity - 0.8630 86.30%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6630 66.30%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9326 93.26%
Skin irritation + 0.5990 59.90%
Skin corrosion - 0.9501 95.01%
Ames mutagenesis - 0.5954 59.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7620 76.20%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7483 74.83%
skin sensitisation - 0.8346 83.46%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.7215 72.15%
Acute Oral Toxicity (c) III 0.8231 82.31%
Estrogen receptor binding + 0.7415 74.15%
Androgen receptor binding + 0.7318 73.18%
Thyroid receptor binding + 0.6440 64.40%
Glucocorticoid receptor binding + 0.8025 80.25%
Aromatase binding + 0.8010 80.10%
PPAR gamma + 0.6503 65.03%
Honey bee toxicity - 0.7952 79.52%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9961 99.61%

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
CHEMBL2581 P07339 Cathepsin D 97.85% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.76% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.28% 96.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 92.03% 93.04%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.41% 82.69%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.52% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.31% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.08% 93.03%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.26% 98.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.18% 91.24%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.15% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.97% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.40% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.36% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.14% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 85.05% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.18% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.15% 97.25%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.10% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.98% 100.00%
CHEMBL1907 P15144 Aminopeptidase N 83.92% 93.31%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.51% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.28% 95.50%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 80.20% 96.03%

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 163069512
LOTUS LTS0173195
wikiData Q103816802