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[17-(6-hydroxy-6-methylhepta-1,4-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-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 c22139f3-a531-4200-804d-80ca2e336d9b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [17-(6-hydroxy-6-methylhepta-1,4-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H52O3/c1-21(11-10-17-28(3,4)34)23-14-19-31(8)24(23)12-13-26-30(7)18-16-27(35-22(2)33)29(5,6)25(30)15-20-32(26,31)9/h10,17,23-27,34H,1,11-16,18-20H2,2-9H3
InChI Key DIRFHCABAAHXSN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H52O3
Molecular Weight 484.80 g/mol
Exact Mass 484.39164552 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 9.00
Atomic LogP (AlogP) 7.88
H-Bond Acceptor 3
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 [17-(6-hydroxy-6-methylhepta-1,4-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-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 + 0.9937 99.37%
Caco-2 - 0.6813 68.13%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7511 75.11%
OATP2B1 inhibitior - 0.7150 71.50%
OATP1B1 inhibitior + 0.8440 84.40%
OATP1B3 inhibitior - 0.4884 48.84%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9044 90.44%
P-glycoprotein inhibitior + 0.6846 68.46%
P-glycoprotein substrate - 0.8039 80.39%
CYP3A4 substrate + 0.7296 72.96%
CYP2C9 substrate - 0.8156 81.56%
CYP2D6 substrate - 0.8808 88.08%
CYP3A4 inhibition - 0.7067 70.67%
CYP2C9 inhibition - 0.8204 82.04%
CYP2C19 inhibition - 0.7034 70.34%
CYP2D6 inhibition - 0.9484 94.84%
CYP1A2 inhibition - 0.8564 85.64%
CYP2C8 inhibition + 0.6537 65.37%
CYP inhibitory promiscuity - 0.7288 72.88%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6068 60.68%
Eye corrosion - 0.9938 99.38%
Eye irritation - 0.9226 92.26%
Skin irritation + 0.6257 62.57%
Skin corrosion - 0.9698 96.98%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7991 79.91%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.8250 82.50%
skin sensitisation - 0.5529 55.29%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6818 68.18%
Acute Oral Toxicity (c) III 0.7748 77.48%
Estrogen receptor binding + 0.7547 75.47%
Androgen receptor binding + 0.7380 73.80%
Thyroid receptor binding + 0.6115 61.15%
Glucocorticoid receptor binding + 0.7574 75.74%
Aromatase binding + 0.7534 75.34%
PPAR gamma + 0.6071 60.71%
Honey bee toxicity - 0.6405 64.05%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5700 57.00%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.70% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.65% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.11% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.72% 82.69%
CHEMBL233 P35372 Mu opioid receptor 92.58% 97.93%
CHEMBL240 Q12809 HERG 88.83% 89.76%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 88.13% 96.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.65% 91.07%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.65% 96.61%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.56% 96.95%
CHEMBL2581 P07339 Cathepsin D 84.16% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.73% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.60% 99.17%
CHEMBL5028 O14672 ADAM10 83.39% 97.50%
CHEMBL4302 P08183 P-glycoprotein 1 83.01% 92.98%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.00% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.48% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.07% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.03% 95.89%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.86% 99.18%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.84% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 81.74% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.53% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.52% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.14% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.09% 100.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.04% 100.00%

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.
Microglossa pyrifolia

Cross-Links

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PubChem 163040839
LOTUS LTS0236025
wikiData Q104981611