PlantaeDB Logo
Login Sign-up

(1S,4R,5R,8S,13S,14R,17S,18R)-4,5,9,9,13,18-hexamethyl-21-propan-2-yl-22,23,24-trioxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane

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

Top
Internal ID 08b9b768-ca5c-488c-a8a7-1cf50d0e72ce
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,4R,5R,8S,13S,14R,17S,18R)-4,5,9,9,13,18-hexamethyl-21-propan-2-yl-22,23,24-trioxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane
SMILES (Canonical) CC(C)C12CCC3(C4CCC5C6(CCCC(C6CCC5(C4(CCC3(O1)OO2)C)C)(C)C)C)C
SMILES (Isomeric) CC(C)C12CC[C@@]3([C@H]4CC[C@@H]5[C@]6(CCCC([C@@H]6CC[C@]5([C@@]4(CC[C@]3(O1)OO2)C)C)(C)C)C)C
InChI InChI=1S/C30H50O3/c1-20(2)29-18-16-28(8)23-11-10-22-25(5)14-9-13-24(3,4)21(25)12-15-26(22,6)27(23,7)17-19-30(28,31-29)33-32-29/h20-23H,9-19H2,1-8H3/t21-,22+,23-,25-,26+,27+,28+,29?,30-/m0/s1
InChI Key RQZNNHBNAHSPPT-BOLQPUORSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H50O3
Molecular Weight 458.70 g/mol
Exact Mass 458.37599545 g/mol
Topological Polar Surface Area (TPSA) 27.70 Ų
XlogP 9.70
Atomic LogP (AlogP) 8.27
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1S,4R,5R,8S,13S,14R,17S,18R)-4,5,9,9,13,18-hexamethyl-21-propan-2-yl-22,23,24-trioxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9780 97.80%
Caco-2 + 0.5398 53.98%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.4602 46.02%
OATP2B1 inhibitior - 0.8594 85.94%
OATP1B1 inhibitior + 0.9049 90.49%
OATP1B3 inhibitior + 0.9553 95.53%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.5227 52.27%
P-glycoprotein inhibitior - 0.5796 57.96%
P-glycoprotein substrate - 0.8331 83.31%
CYP3A4 substrate + 0.6127 61.27%
CYP2C9 substrate - 0.8101 81.01%
CYP2D6 substrate - 0.7321 73.21%
CYP3A4 inhibition - 0.9413 94.13%
CYP2C9 inhibition - 0.8312 83.12%
CYP2C19 inhibition - 0.7437 74.37%
CYP2D6 inhibition - 0.9300 93.00%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition - 0.6408 64.08%
CYP inhibitory promiscuity - 0.9141 91.41%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6165 61.65%
Eye corrosion - 0.9753 97.53%
Eye irritation - 0.8413 84.13%
Skin irritation - 0.7420 74.20%
Skin corrosion - 0.9068 90.68%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6610 66.10%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6766 67.66%
skin sensitisation - 0.7513 75.13%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity - 0.6000 60.00%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.6510 65.10%
Acute Oral Toxicity (c) III 0.4642 46.42%
Estrogen receptor binding + 0.7989 79.89%
Androgen receptor binding + 0.7227 72.27%
Thyroid receptor binding + 0.6616 66.16%
Glucocorticoid receptor binding + 0.6901 69.01%
Aromatase binding + 0.7504 75.04%
PPAR gamma + 0.5583 55.83%
Honey bee toxicity - 0.7503 75.03%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9503 95.03%

Targets

Top

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 98.14% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.88% 96.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.40% 82.69%
CHEMBL5203 P33316 dUTP pyrophosphatase 91.51% 99.18%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.18% 92.88%
CHEMBL2431 P31751 Serine/threonine-protein kinase AKT2 88.50% 98.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.16% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.84% 96.09%
CHEMBL3012 Q13946 Phosphodiesterase 7A 87.17% 99.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.32% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.21% 95.89%
CHEMBL3524 P56524 Histone deacetylase 4 84.61% 92.97%
CHEMBL1937 Q92769 Histone deacetylase 2 84.38% 94.75%
CHEMBL2581 P07339 Cathepsin D 84.20% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.95% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.69% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.14% 97.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.01% 95.71%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.89% 96.61%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 82.88% 100.00%
CHEMBL268 P43235 Cathepsin K 82.61% 96.85%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.59% 93.00%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.46% 95.36%
CHEMBL237 P41145 Kappa opioid receptor 82.12% 98.10%
CHEMBL3837 P07711 Cathepsin L 82.07% 96.61%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.97% 92.62%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 81.79% 95.34%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.59% 96.77%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.49% 99.17%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 81.08% 96.28%

Plants that contains it

Top
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.
Plagiogyria glauca

Cross-Links

Top
PubChem 101532831
LOTUS LTS0218768
wikiData Q105243841