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Methyl 16-[3-(acetyloxymethyl)-7,11-dimethyldodeca-2,6,10-trienyl]-10,14-dihydroxy-2-prop-1-en-2-yl-6,18-dioxapentacyclo[9.7.1.11,5.07,19.012,17]icosa-7(19),8,10,12,14,16-hexaene-5-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 bca6d211-1e6c-4a01-a508-75b68405b47b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name methyl 16-[3-(acetyloxymethyl)-7,11-dimethyldodeca-2,6,10-trienyl]-10,14-dihydroxy-2-prop-1-en-2-yl-6,18-dioxapentacyclo[9.7.1.11,5.07,19.012,17]icosa-7(19),8,10,12,14,16-hexaene-5-carboxylate
SMILES (Canonical) CC(=CCCC(=CCCC(=CCC1=C2C(=CC(=C1)O)C3=C(C=CC4=C3C5(O2)CC(O4)(CCC5C(=C)C)C(=O)OC)O)COC(=O)C)C)C
SMILES (Isomeric) CC(=CCCC(=CCCC(=CCC1=C2C(=CC(=C1)O)C3=C(C=CC4=C3C5(O2)CC(O4)(CCC5C(=C)C)C(=O)OC)O)COC(=O)C)C)C
InChI InChI=1S/C40H48O8/c1-24(2)10-8-11-26(5)12-9-13-28(22-46-27(6)41)14-15-29-20-30(42)21-31-35-33(43)16-17-34-36(35)40(48-37(29)31)23-39(47-34,38(44)45-7)19-18-32(40)25(3)4/h10,12,14,16-17,20-21,32,42-43H,3,8-9,11,13,15,18-19,22-23H2,1-2,4-7H3
InChI Key FENJYNMETQOACE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H48O8
Molecular Weight 656.80 g/mol
Exact Mass 656.33491849 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 9.10
Atomic LogP (AlogP) 8.54
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 16-[3-(acetyloxymethyl)-7,11-dimethyldodeca-2,6,10-trienyl]-10,14-dihydroxy-2-prop-1-en-2-yl-6,18-dioxapentacyclo[9.7.1.11,5.07,19.012,17]icosa-7(19),8,10,12,14,16-hexaene-5-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9178 91.78%
Caco-2 - 0.8208 82.08%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8388 83.88%
OATP2B1 inhibitior - 0.5663 56.63%
OATP1B1 inhibitior + 0.8581 85.81%
OATP1B3 inhibitior + 0.8252 82.52%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9939 99.39%
P-glycoprotein inhibitior + 0.8578 85.78%
P-glycoprotein substrate + 0.6803 68.03%
CYP3A4 substrate + 0.7216 72.16%
CYP2C9 substrate - 0.7904 79.04%
CYP2D6 substrate - 0.7697 76.97%
CYP3A4 inhibition - 0.7078 70.78%
CYP2C9 inhibition - 0.6966 69.66%
CYP2C19 inhibition - 0.5417 54.17%
CYP2D6 inhibition - 0.8598 85.98%
CYP1A2 inhibition + 0.5757 57.57%
CYP2C8 inhibition + 0.7870 78.70%
CYP inhibitory promiscuity - 0.7867 78.67%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6752 67.52%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9142 91.42%
Skin irritation - 0.7658 76.58%
Skin corrosion - 0.9524 95.24%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6828 68.28%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8266 82.66%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.7155 71.55%
Acute Oral Toxicity (c) III 0.4847 48.47%
Estrogen receptor binding + 0.8732 87.32%
Androgen receptor binding + 0.7848 78.48%
Thyroid receptor binding + 0.6316 63.16%
Glucocorticoid receptor binding + 0.8553 85.53%
Aromatase binding + 0.6813 68.13%
PPAR gamma + 0.7204 72.04%
Honey bee toxicity - 0.6853 68.53%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9974 99.74%

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 99.86% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.07% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.52% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.93% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.82% 96.38%
CHEMBL340 P08684 Cytochrome P450 3A4 92.93% 91.19%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 91.42% 92.88%
CHEMBL3401 O75469 Pregnane X receptor 90.69% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.85% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.80% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.56% 97.09%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 88.80% 80.96%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.89% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.61% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.91% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.10% 92.62%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.85% 92.08%
CHEMBL2535 P11166 Glucose transporter 84.77% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.70% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.02% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.90% 91.07%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.89% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.83% 96.00%
CHEMBL5028 O14672 ADAM10 81.92% 97.50%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.25% 99.15%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.64% 97.50%
CHEMBL4208 P20618 Proteasome component C5 80.37% 90.00%

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 163023739
LOTUS LTS0124001
wikiData Q103818931