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[4,4,10,13,14-pentamethyl-17-(2,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-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 6f7bfa44-1011-457b-b179-281ae6c86fe3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [4,4,10,13,14-pentamethyl-17-(2,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H56O5/c1-20(33)37-26-15-16-29(6)21-12-17-31(8)24(32(9,36)19-14-25(34)28(4,5)35)13-18-30(31,7)22(21)10-11-23(29)27(26,2)3/h21-26,34-36H,10-19H2,1-9H3
InChI Key ZETJZGSUVHOFQO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H56O5
Molecular Weight 520.80 g/mol
Exact Mass 520.41277488 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 6.80
Atomic LogP (AlogP) 6.27
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,4,10,13,14-pentamethyl-17-(2,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-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 + 0.9766 97.66%
Caco-2 - 0.7188 71.88%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8457 84.57%
OATP2B1 inhibitior - 0.5636 56.36%
OATP1B1 inhibitior + 0.8490 84.90%
OATP1B3 inhibitior + 0.8581 85.81%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.6383 63.83%
P-glycoprotein inhibitior - 0.4520 45.20%
P-glycoprotein substrate - 0.7130 71.30%
CYP3A4 substrate + 0.7199 71.99%
CYP2C9 substrate - 0.8214 82.14%
CYP2D6 substrate - 0.8538 85.38%
CYP3A4 inhibition - 0.8184 81.84%
CYP2C9 inhibition - 0.8642 86.42%
CYP2C19 inhibition - 0.8590 85.90%
CYP2D6 inhibition - 0.9709 97.09%
CYP1A2 inhibition - 0.8500 85.00%
CYP2C8 inhibition + 0.4538 45.38%
CYP inhibitory promiscuity - 0.9561 95.61%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7527 75.27%
Eye corrosion - 0.9939 99.39%
Eye irritation - 0.9299 92.99%
Skin irritation + 0.6281 62.81%
Skin corrosion - 0.9460 94.60%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7174 71.74%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.8000 80.00%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8105 81.05%
Acute Oral Toxicity (c) III 0.5759 57.59%
Estrogen receptor binding + 0.6828 68.28%
Androgen receptor binding + 0.7371 73.71%
Thyroid receptor binding + 0.5371 53.71%
Glucocorticoid receptor binding + 0.6909 69.09%
Aromatase binding + 0.7107 71.07%
PPAR gamma + 0.5872 58.72%
Honey bee toxicity - 0.6475 64.75%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9886 98.86%

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 98.50% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.28% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.10% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.03% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.27% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.93% 97.09%
CHEMBL204 P00734 Thrombin 91.06% 96.01%
CHEMBL2996 Q05655 Protein kinase C delta 90.94% 97.79%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.38% 82.69%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.17% 96.61%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.79% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.76% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.10% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.76% 97.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.87% 89.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.70% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.47% 97.29%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.69% 93.04%
CHEMBL236 P41143 Delta opioid receptor 84.61% 99.35%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.12% 85.14%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.94% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.21% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.09% 91.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.49% 92.62%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.45% 95.71%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.39% 82.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.00% 100.00%
CHEMBL5028 O14672 ADAM10 80.85% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.59% 94.33%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.51% 100.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.45% 94.78%

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.
Nothofagus pumilio

Cross-Links

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PubChem 163027822
LOTUS LTS0031002
wikiData Q105373690