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[17-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-16-hydroxy-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 c04ec333-14ed-4ad6-9cc9-87212ef6a544
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [17-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-16-hydroxy-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) CC(=O)OC1CCC2(C3CCC4C(C(CC4(C3(CCC2C1(C)C)C)C)O)C(C)(CC=CC(C)(C)O)O)C
SMILES (Isomeric) CC(=O)OC1CCC2(C3CCC4C(C(CC4(C3(CCC2C1(C)C)C)C)O)C(C)(CC=CC(C)(C)O)O)C
InChI InChI=1S/C32H54O5/c1-20(33)37-25-14-17-29(6)23(28(25,4)5)13-18-30(7)24(29)12-11-21-26(22(34)19-31(21,30)8)32(9,36)16-10-15-27(2,3)35/h10,15,21-26,34-36H,11-14,16-19H2,1-9H3
InChI Key WEADQAQJBYIEMI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H54O5
Molecular Weight 518.80 g/mol
Exact Mass 518.39712482 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 6.90
Atomic LogP (AlogP) 6.04
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-16-hydroxy-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 + 0.9775 97.75%
Caco-2 - 0.7220 72.20%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6710 67.10%
OATP2B1 inhibitior - 0.7109 71.09%
OATP1B1 inhibitior + 0.8484 84.84%
OATP1B3 inhibitior + 0.7932 79.32%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8721 87.21%
P-glycoprotein inhibitior + 0.6583 65.83%
P-glycoprotein substrate - 0.7040 70.40%
CYP3A4 substrate + 0.7394 73.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8733 87.33%
CYP3A4 inhibition - 0.7626 76.26%
CYP2C9 inhibition - 0.8470 84.70%
CYP2C19 inhibition - 0.8472 84.72%
CYP2D6 inhibition - 0.9621 96.21%
CYP1A2 inhibition - 0.8713 87.13%
CYP2C8 inhibition + 0.5363 53.63%
CYP inhibitory promiscuity - 0.8373 83.73%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7042 70.42%
Eye corrosion - 0.9936 99.36%
Eye irritation - 0.9353 93.53%
Skin irritation + 0.6590 65.90%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7052 70.52%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8459 84.59%
skin sensitisation - 0.7711 77.11%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8219 82.19%
Acute Oral Toxicity (c) I 0.8283 82.83%
Estrogen receptor binding + 0.7177 71.77%
Androgen receptor binding + 0.7223 72.23%
Thyroid receptor binding + 0.6130 61.30%
Glucocorticoid receptor binding + 0.7088 70.88%
Aromatase binding + 0.7799 77.99%
PPAR gamma + 0.6399 63.99%
Honey bee toxicity - 0.6158 61.58%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9930 99.30%

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 97.97% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.51% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.27% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.25% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.60% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.33% 96.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.75% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.48% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.76% 100.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.58% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.25% 91.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.13% 91.07%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.99% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.82% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.30% 93.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.27% 97.28%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.08% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.97% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.93% 86.33%
CHEMBL2581 P07339 Cathepsin D 82.88% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 82.72% 91.19%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.67% 92.94%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.44% 92.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.59% 89.50%
CHEMBL5028 O14672 ADAM10 81.47% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.46% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.35% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 81.32% 94.75%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 80.40% 92.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.10% 91.24%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.05% 96.95%

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.
Commiphora kua

Cross-Links

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PubChem 85384245
LOTUS LTS0239775
wikiData Q105302801