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3,3,5-Trimethyl-4-[5,9,10-trimethyl-8-oxo-2,13-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]tetradec-9-en-5-yl]cyclohexan-1-one

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 9840c56a-4dcd-4edf-a148-a31d909cba39
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 3,3,5-trimethyl-4-[5,9,10-trimethyl-8-oxo-2,13-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]tetradec-9-en-5-yl]cyclohexan-1-one
SMILES (Canonical) CC1CC(=O)CC(C1C(C)(CCC(C)OC2C(C(C(C(O2)CO)O)O)O)CCC(=O)C(=C(C)CCC(C)OC3C(C(C(C(O3)CO)O)O)O)C)(C)C
SMILES (Isomeric) CC1CC(=O)CC(C1C(C)(CCC(C)OC2C(C(C(C(O2)CO)O)O)O)CCC(=O)C(=C(C)CCC(C)OC3C(C(C(C(O3)CO)O)O)O)C)(C)C
InChI InChI=1S/C38H66O14/c1-19(9-10-21(3)49-35-32(47)30(45)28(43)26(17-39)51-35)23(5)25(42)12-14-38(8,34-20(2)15-24(41)16-37(34,6)7)13-11-22(4)50-36-33(48)31(46)29(44)27(18-40)52-36/h20-22,26-36,39-40,43-48H,9-18H2,1-8H3
InChI Key KBXNEBNGESWLJM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H66O14
Molecular Weight 746.90 g/mol
Exact Mass 746.44525677 g/mol
Topological Polar Surface Area (TPSA) 233.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 1.29
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,3,5-Trimethyl-4-[5,9,10-trimethyl-8-oxo-2,13-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]tetradec-9-en-5-yl]cyclohexan-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5730 57.30%
Caco-2 - 0.8711 87.11%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.9096 90.96%
OATP2B1 inhibitior - 0.8659 86.59%
OATP1B1 inhibitior + 0.8500 85.00%
OATP1B3 inhibitior - 0.2934 29.34%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior + 0.5224 52.24%
BSEP inhibitior + 0.6230 62.30%
P-glycoprotein inhibitior + 0.7372 73.72%
P-glycoprotein substrate - 0.5340 53.40%
CYP3A4 substrate + 0.6979 69.79%
CYP2C9 substrate - 0.7958 79.58%
CYP2D6 substrate - 0.8855 88.55%
CYP3A4 inhibition - 0.9168 91.68%
CYP2C9 inhibition - 0.8295 82.95%
CYP2C19 inhibition - 0.8884 88.84%
CYP2D6 inhibition - 0.9407 94.07%
CYP1A2 inhibition - 0.8950 89.50%
CYP2C8 inhibition - 0.6165 61.65%
CYP inhibitory promiscuity - 0.9560 95.60%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6717 67.17%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9117 91.17%
Skin irritation - 0.7034 70.34%
Skin corrosion - 0.9567 95.67%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6528 65.28%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.5407 54.07%
skin sensitisation - 0.8836 88.36%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity + 0.6914 69.14%
Acute Oral Toxicity (c) III 0.6874 68.74%
Estrogen receptor binding + 0.7727 77.27%
Androgen receptor binding + 0.6482 64.82%
Thyroid receptor binding - 0.6138 61.38%
Glucocorticoid receptor binding + 0.6379 63.79%
Aromatase binding + 0.6460 64.60%
PPAR gamma + 0.6497 64.97%
Honey bee toxicity - 0.6643 66.43%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9638 96.38%

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 99.19% 97.25%
CHEMBL2581 P07339 Cathepsin D 98.43% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.11% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.68% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.68% 85.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.01% 93.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.27% 96.77%
CHEMBL220 P22303 Acetylcholinesterase 88.78% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.38% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.52% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.42% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 87.30% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.81% 95.56%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.15% 89.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.82% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.70% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.44% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.41% 96.47%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.34% 94.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.32% 93.04%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.16% 96.90%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.75% 97.14%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.58% 91.24%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 82.67% 83.57%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.62% 96.61%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.50% 96.21%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.49% 82.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.14% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.12% 90.08%
CHEMBL5255 O00206 Toll-like receptor 4 80.86% 92.50%

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.
Stenochlaena palustris

Cross-Links

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PubChem 162978000
LOTUS LTS0224423
wikiData Q105138593