PlantaeDB Logo
Login Sign-up

methyl (2R,5S,8R,11S,14R,22S,31R)-2,5,8,11,14,19,22,28-octamethyl-25-prop-1-en-2-yl-21,32-dioxaoctacyclo[16.16.0.02,15.05,14.06,11.020,33.022,31.023,29]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate

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 42fab99c-d598-4bd9-b3d6-8de68a7ac5f8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name methyl (2R,5S,8R,11S,14R,22S,31R)-2,5,8,11,14,19,22,28-octamethyl-25-prop-1-en-2-yl-21,32-dioxaoctacyclo[16.16.0.02,15.05,14.06,11.020,33.022,31.023,29]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate
SMILES (Canonical) CC1CCC(CC2=C1CC3C2(OC4=C(O3)C=C5C(=C4C)C=CC6C5(CCC7(C6(CCC8(C7CC(CC8)(C)C(=O)OC)C)C)C)C)C)C(=C)C
SMILES (Isomeric) CC1CCC(CC2=C1C[C@@H]3[C@]2(OC4=C(O3)C=C5C(=C4C)C=CC6[C@]5(CC[C@@]7([C@@]6(CC[C@@]8(C7C[C@](CC8)(C)C(=O)OC)C)C)C)C)C)C(=C)C
InChI InChI=1S/C45H62O4/c1-26(2)29-13-12-27(3)31-23-37-45(10,33(31)22-29)49-38-28(4)30-14-15-35-42(7,32(30)24-34(38)48-37)19-21-44(9)36-25-41(6,39(46)47-11)17-16-40(36,5)18-20-43(35,44)8/h14-15,24,27,29,35-37H,1,12-13,16-23,25H2,2-11H3/t27?,29?,35?,36?,37-,40-,41-,42+,43-,44+,45+/m1/s1
InChI Key FKVSDMAKVBZPKF-YCPHUMOBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C45H62O4
Molecular Weight 667.00 g/mol
Exact Mass 666.46481045 g/mol
Topological Polar Surface Area (TPSA) 44.80 Ų
XlogP 11.70
Atomic LogP (AlogP) 11.09
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of methyl (2R,5S,8R,11S,14R,22S,31R)-2,5,8,11,14,19,22,28-octamethyl-25-prop-1-en-2-yl-21,32-dioxaoctacyclo[16.16.0.02,15.05,14.06,11.020,33.022,31.023,29]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9878 98.78%
Caco-2 - 0.7876 78.76%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6854 68.54%
OATP2B1 inhibitior - 0.5744 57.44%
OATP1B1 inhibitior + 0.8430 84.30%
OATP1B3 inhibitior + 0.9171 91.71%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9931 99.31%
P-glycoprotein inhibitior + 0.8372 83.72%
P-glycoprotein substrate + 0.6742 67.42%
CYP3A4 substrate + 0.7305 73.05%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7736 77.36%
CYP3A4 inhibition - 0.6478 64.78%
CYP2C9 inhibition - 0.7717 77.17%
CYP2C19 inhibition - 0.6195 61.95%
CYP2D6 inhibition - 0.8883 88.83%
CYP1A2 inhibition - 0.5111 51.11%
CYP2C8 inhibition + 0.7780 77.80%
CYP inhibitory promiscuity - 0.6358 63.58%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6502 65.02%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9110 91.10%
Skin irritation - 0.7143 71.43%
Skin corrosion - 0.9505 95.05%
Ames mutagenesis - 0.6354 63.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7599 75.99%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.6131 61.31%
skin sensitisation - 0.7892 78.92%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.5247 52.47%
Acute Oral Toxicity (c) III 0.4208 42.08%
Estrogen receptor binding + 0.7926 79.26%
Androgen receptor binding + 0.7570 75.70%
Thyroid receptor binding + 0.6420 64.20%
Glucocorticoid receptor binding + 0.8134 81.34%
Aromatase binding + 0.7588 75.88%
PPAR gamma + 0.6817 68.17%
Honey bee toxicity - 0.6699 66.99%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.37% 91.11%
CHEMBL240 Q12809 HERG 96.83% 89.76%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.29% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.88% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.03% 99.23%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.69% 94.80%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.41% 96.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.00% 91.07%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.84% 85.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.70% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.50% 97.21%
CHEMBL340 P08684 Cytochrome P450 3A4 85.95% 91.19%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.58% 97.33%
CHEMBL1871 P10275 Androgen Receptor 85.11% 96.43%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.06% 82.38%
CHEMBL4208 P20618 Proteasome component C5 83.72% 90.00%
CHEMBL2581 P07339 Cathepsin D 83.07% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.46% 95.89%
CHEMBL233 P35372 Mu opioid receptor 82.41% 97.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.14% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.73% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.63% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.26% 100.00%

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.
Cheiloclinium hippocrateoides

Cross-Links

Top
PubChem 11468002
LOTUS LTS0141358
wikiData Q104996843