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(16-Hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl) 3-methylbutanoate

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 9375e4a9-afbd-4254-9b8a-794c59e3a7f9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl) 3-methylbutanoate
SMILES (Canonical) CC(C)CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC(C45C3(CCC6(C4CC(CC6)(C)C)C(=O)O5)C)O)C)C
SMILES (Isomeric) CC(C)CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC(C45C3(CCC6(C4CC(CC6)(C)C)C(=O)O5)C)O)C)C
InChI InChI=1S/C35H56O5/c1-21(2)18-27(37)39-26-11-12-31(7)22(30(26,5)6)10-13-32(8)23(31)19-25(36)35-24-20-29(3,4)14-16-34(24,28(38)40-35)17-15-33(32,35)9/h21-26,36H,10-20H2,1-9H3
InChI Key GNJJUUANDYFCDK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H56O5
Molecular Weight 556.80 g/mol
Exact Mass 556.41277488 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP 8.30
Atomic LogP (AlogP) 7.48
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (16-Hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl) 3-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9691 96.91%
Caco-2 - 0.6916 69.16%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7479 74.79%
OATP2B1 inhibitior - 0.5680 56.80%
OATP1B1 inhibitior + 0.7919 79.19%
OATP1B3 inhibitior + 0.8738 87.38%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9277 92.77%
P-glycoprotein inhibitior + 0.6378 63.78%
P-glycoprotein substrate - 0.6210 62.10%
CYP3A4 substrate + 0.7328 73.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8353 83.53%
CYP3A4 inhibition - 0.5964 59.64%
CYP2C9 inhibition - 0.7471 74.71%
CYP2C19 inhibition - 0.7460 74.60%
CYP2D6 inhibition - 0.9466 94.66%
CYP1A2 inhibition - 0.8573 85.73%
CYP2C8 inhibition + 0.4566 45.66%
CYP inhibitory promiscuity - 0.9341 93.41%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6909 69.09%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9095 90.95%
Skin irritation + 0.5115 51.15%
Skin corrosion - 0.8956 89.56%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4504 45.04%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.5969 59.69%
skin sensitisation - 0.8584 85.84%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7193 71.93%
Acute Oral Toxicity (c) III 0.5529 55.29%
Estrogen receptor binding + 0.6425 64.25%
Androgen receptor binding + 0.7455 74.55%
Thyroid receptor binding + 0.5346 53.46%
Glucocorticoid receptor binding + 0.7048 70.48%
Aromatase binding + 0.7133 71.33%
PPAR gamma + 0.5855 58.55%
Honey bee toxicity - 0.7479 74.79%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9830 98.30%

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.95% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.42% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.19% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.16% 82.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.11% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.57% 97.09%
CHEMBL332 P03956 Matrix metalloproteinase-1 92.18% 94.50%
CHEMBL2581 P07339 Cathepsin D 91.66% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.21% 95.17%
CHEMBL4302 P08183 P-glycoprotein 1 89.17% 92.98%
CHEMBL221 P23219 Cyclooxygenase-1 88.96% 90.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.63% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.55% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.97% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.91% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.29% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.83% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.46% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.13% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.08% 97.25%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 82.97% 88.42%
CHEMBL2996 Q05655 Protein kinase C delta 82.86% 97.79%
CHEMBL340 P08684 Cytochrome P450 3A4 82.05% 91.19%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.13% 95.71%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.37% 82.50%

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.
Patrinia rupestris

Cross-Links

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PubChem 162900102
LOTUS LTS0180014
wikiData Q105012627