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[6-Hydroxy-6-methyl-2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hept-4-en-3-yl] 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 c2e25e97-7a27-429f-abdc-c3784b1076d2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [6-hydroxy-6-methyl-2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hept-4-en-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H50O4/c1-20(25(36-21(2)33)14-16-28(3,4)35)22-12-18-32(9)24-10-11-26-29(5,6)27(34)15-17-30(26,7)23(24)13-19-31(22,32)8/h14,16,20,22,25-26,35H,10-13,15,17-19H2,1-9H3
InChI Key HIOCTGSCXFLFKE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H50O4
Molecular Weight 498.70 g/mol
Exact Mass 498.37091007 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 6.20
Atomic LogP (AlogP) 7.20
H-Bond Acceptor 4
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-6-methyl-2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hept-4-en-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9943 99.43%
Caco-2 - 0.6226 62.26%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8572 85.72%
OATP2B1 inhibitior - 0.8604 86.04%
OATP1B1 inhibitior + 0.7973 79.73%
OATP1B3 inhibitior - 0.2238 22.38%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9309 93.09%
P-glycoprotein inhibitior + 0.7660 76.60%
P-glycoprotein substrate - 0.6715 67.15%
CYP3A4 substrate + 0.6784 67.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8827 88.27%
CYP3A4 inhibition - 0.8120 81.20%
CYP2C9 inhibition - 0.8357 83.57%
CYP2C19 inhibition - 0.9380 93.80%
CYP2D6 inhibition - 0.9561 95.61%
CYP1A2 inhibition - 0.8144 81.44%
CYP2C8 inhibition + 0.6571 65.71%
CYP inhibitory promiscuity - 0.9352 93.52%
UGT catelyzed + 0.6362 63.62%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6288 62.88%
Eye corrosion - 0.9948 99.48%
Eye irritation - 0.9403 94.03%
Skin irritation + 0.6550 65.50%
Skin corrosion - 0.9646 96.46%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6893 68.93%
Micronuclear - 0.5900 59.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.6231 62.31%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.4816 48.16%
Acute Oral Toxicity (c) III 0.7697 76.97%
Estrogen receptor binding + 0.7533 75.33%
Androgen receptor binding + 0.6954 69.54%
Thyroid receptor binding + 0.6815 68.15%
Glucocorticoid receptor binding + 0.8149 81.49%
Aromatase binding + 0.7677 76.77%
PPAR gamma + 0.6469 64.69%
Honey bee toxicity - 0.6886 68.86%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6300 63.00%
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
CHEMBL240 Q12809 HERG 97.34% 89.76%
CHEMBL2581 P07339 Cathepsin D 96.39% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.57% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.50% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.14% 96.09%
CHEMBL284 P27487 Dipeptidyl peptidase IV 89.18% 95.69%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.80% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.97% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 87.42% 91.19%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 87.03% 92.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.56% 82.69%
CHEMBL1937 Q92769 Histone deacetylase 2 86.38% 94.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.16% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.96% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.66% 93.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.89% 98.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.38% 100.00%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 82.10% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.78% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 81.62% 97.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.50% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.93% 93.00%
CHEMBL236 P41143 Delta opioid receptor 80.55% 99.35%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.40% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.23% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.09% 97.14%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 85154733
LOTUS LTS0217565
wikiData Q104167896