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7-Hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-4-oxohept-2-en-2-yl)-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthrene-3,11,15-trione

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 770e449e-7c83-42d8-87ba-223254689bf1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 7-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-4-oxohept-2-en-2-yl)-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthrene-3,11,15-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H42O5/c1-16(2)11-18(31)12-17(3)19-13-24(35)30(8)26-20(32)14-22-27(4,5)23(34)9-10-28(22,6)25(26)21(33)15-29(19,30)7/h12,16,19-20,22,32H,9-11,13-15H2,1-8H3
InChI Key VYQCXVOCHCSVIL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42O5
Molecular Weight 482.60 g/mol
Exact Mass 482.30322444 g/mol
Topological Polar Surface Area (TPSA) 88.50 Ų
XlogP 3.30
Atomic LogP (AlogP) 5.20
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-Hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-4-oxohept-2-en-2-yl)-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthrene-3,11,15-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9970 99.70%
Caco-2 - 0.5462 54.62%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8050 80.50%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.8525 85.25%
OATP1B3 inhibitior + 0.9316 93.16%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9274 92.74%
P-glycoprotein inhibitior + 0.6339 63.39%
P-glycoprotein substrate + 0.5346 53.46%
CYP3A4 substrate + 0.6666 66.66%
CYP2C9 substrate - 0.7411 74.11%
CYP2D6 substrate - 0.8673 86.73%
CYP3A4 inhibition - 0.7696 76.96%
CYP2C9 inhibition - 0.9156 91.56%
CYP2C19 inhibition - 0.9731 97.31%
CYP2D6 inhibition - 0.9592 95.92%
CYP1A2 inhibition - 0.9665 96.65%
CYP2C8 inhibition + 0.4529 45.29%
CYP inhibitory promiscuity - 0.8928 89.28%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6729 67.29%
Eye corrosion - 0.9950 99.50%
Eye irritation - 0.9097 90.97%
Skin irritation + 0.6836 68.36%
Skin corrosion - 0.9563 95.63%
Ames mutagenesis - 0.6354 63.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4765 47.65%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.6842 68.42%
skin sensitisation - 0.6039 60.39%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7527 75.27%
Acute Oral Toxicity (c) III 0.6433 64.33%
Estrogen receptor binding + 0.6947 69.47%
Androgen receptor binding + 0.6801 68.01%
Thyroid receptor binding + 0.7009 70.09%
Glucocorticoid receptor binding + 0.8464 84.64%
Aromatase binding + 0.7032 70.32%
PPAR gamma + 0.6306 63.06%
Honey bee toxicity - 0.7400 74.00%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9947 99.47%

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 97.67% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.09% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.76% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.68% 96.09%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 93.65% 85.30%
CHEMBL340 P08684 Cytochrome P450 3A4 88.53% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.16% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 87.73% 90.17%
CHEMBL1937 Q92769 Histone deacetylase 2 87.34% 94.75%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 86.83% 88.84%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.35% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.91% 89.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.89% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.37% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.96% 91.07%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.87% 91.24%
CHEMBL5028 O14672 ADAM10 82.79% 97.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.34% 90.08%
CHEMBL226 P30542 Adenosine A1 receptor 82.11% 95.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.96% 90.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.89% 82.69%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.73% 85.14%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.88% 97.50%
CHEMBL2996 Q05655 Protein kinase C delta 80.36% 97.79%
CHEMBL230 P35354 Cyclooxygenase-2 80.01% 89.63%

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 162876391
LOTUS LTS0056723
wikiData Q105299148