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Methyl 6,9,12,15,18,23,27,32-octamethyl-30-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,20,22,32-pentaene-12-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

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Internal ID ea32c037-847e-4a18-a376-fe6c205922f2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name methyl 6,9,12,15,18,23,27,32-octamethyl-30-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,20,22,32-pentaene-12-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H62O4/c1-27(2)31-13-12-28(3)44-17-16-29(4)45(44,25-31)48-34-24-33-32(30(5)37(34)49-44)14-15-35-41(33,8)21-23-43(10)36-26-40(7,38(46)47-11)19-18-39(36,6)20-22-42(35,43)9/h14-16,24,28,31,35-36H,1,12-13,17-23,25-26H2,2-11H3
InChI Key GZUMIASHHVEXKZ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H62O4
Molecular Weight 667.00 g/mol
Exact Mass 666.46481045 g/mol
Topological Polar Surface Area (TPSA) 44.80 Ų
XlogP 12.10
Atomic LogP (AlogP) 11.09
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 6,9,12,15,18,23,27,32-octamethyl-30-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,20,22,32-pentaene-12-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9856 98.56%
Caco-2 - 0.7668 76.68%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6588 65.88%
OATP2B1 inhibitior - 0.5759 57.59%
OATP1B1 inhibitior + 0.8498 84.98%
OATP1B3 inhibitior + 0.9047 90.47%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9938 99.38%
P-glycoprotein inhibitior + 0.8316 83.16%
P-glycoprotein substrate + 0.6822 68.22%
CYP3A4 substrate + 0.7329 73.29%
CYP2C9 substrate - 0.8119 81.19%
CYP2D6 substrate - 0.7658 76.58%
CYP3A4 inhibition - 0.5769 57.69%
CYP2C9 inhibition - 0.7958 79.58%
CYP2C19 inhibition - 0.5858 58.58%
CYP2D6 inhibition - 0.8942 89.42%
CYP1A2 inhibition + 0.5158 51.58%
CYP2C8 inhibition + 0.8138 81.38%
CYP inhibitory promiscuity - 0.6190 61.90%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6663 66.63%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9118 91.18%
Skin irritation - 0.7149 71.49%
Skin corrosion - 0.9544 95.44%
Ames mutagenesis - 0.6437 64.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7710 77.10%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.6551 65.51%
skin sensitisation - 0.7793 77.93%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity + 0.4535 45.35%
Acute Oral Toxicity (c) III 0.4068 40.68%
Estrogen receptor binding + 0.7687 76.87%
Androgen receptor binding + 0.7710 77.10%
Thyroid receptor binding + 0.6469 64.69%
Glucocorticoid receptor binding + 0.8316 83.16%
Aromatase binding + 0.7237 72.37%
PPAR gamma + 0.6887 68.87%
Honey bee toxicity - 0.6775 67.75%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9975 99.75%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.58% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.87% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.84% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.66% 96.09%
CHEMBL2581 P07339 Cathepsin D 90.12% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.73% 91.07%
CHEMBL4208 P20618 Proteasome component C5 89.59% 90.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.89% 96.95%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.78% 89.05%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.56% 94.80%
CHEMBL240 Q12809 HERG 87.50% 89.76%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 87.24% 94.97%
CHEMBL340 P08684 Cytochrome P450 3A4 86.50% 91.19%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.81% 97.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.73% 97.21%
CHEMBL1871 P10275 Androgen Receptor 85.68% 96.43%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.67% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 84.06% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.39% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.11% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.08% 94.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.90% 97.53%
CHEMBL5028 O14672 ADAM10 81.82% 97.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.74% 96.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.14% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.13% 97.09%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.89% 85.30%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 85423095
LOTUS LTS0028449
wikiData Q105024633