4-O-[(5-formyl-5,9-dimethyl-13-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl)methyl] 1-O-methyl butanedioate

Details

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Internal ID 33c7881f-38f3-4bf9-a07f-5afe1a613d6e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name 4-O-[(5-formyl-5,9-dimethyl-13-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl)methyl] 1-O-methyl butanedioate
SMILES (Canonical) CC1(CCCC2(C1CCC34C2CCC(C3)(C=C4)COC(=O)CCC(=O)OC)C)C=O
SMILES (Isomeric) CC1(CCCC2(C1CCC34C2CCC(C3)(C=C4)COC(=O)CCC(=O)OC)C)C=O
InChI InChI=1S/C25H36O5/c1-22(16-26)9-4-10-23(2)18(22)8-12-25-14-13-24(15-25,11-7-19(23)25)17-30-21(28)6-5-20(27)29-3/h13-14,16,18-19H,4-12,15,17H2,1-3H3
InChI Key MGYIBPCLTDVOCT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H36O5
Molecular Weight 416.50 g/mol
Exact Mass 416.25627424 g/mol
Topological Polar Surface Area (TPSA) 69.70 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.63
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-O-[(5-formyl-5,9-dimethyl-13-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl)methyl] 1-O-methyl butanedioate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9912 99.12%
Caco-2 - 0.6243 62.43%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6653 66.53%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8119 81.19%
OATP1B3 inhibitior + 0.9360 93.60%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9598 95.98%
P-glycoprotein inhibitior + 0.7459 74.59%
P-glycoprotein substrate - 0.6513 65.13%
CYP3A4 substrate + 0.6676 66.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8574 85.74%
CYP3A4 inhibition - 0.8581 85.81%
CYP2C9 inhibition - 0.7598 75.98%
CYP2C19 inhibition - 0.8358 83.58%
CYP2D6 inhibition - 0.9475 94.75%
CYP1A2 inhibition - 0.8588 85.88%
CYP2C8 inhibition + 0.5238 52.38%
CYP inhibitory promiscuity - 0.7797 77.97%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8620 86.20%
Carcinogenicity (trinary) Non-required 0.6643 66.43%
Eye corrosion - 0.9687 96.87%
Eye irritation - 0.9359 93.59%
Skin irritation - 0.8022 80.22%
Skin corrosion - 0.9849 98.49%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7552 75.52%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.7452 74.52%
skin sensitisation - 0.8242 82.42%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.6059 60.59%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity - 0.8493 84.93%
Acute Oral Toxicity (c) III 0.7514 75.14%
Estrogen receptor binding + 0.8456 84.56%
Androgen receptor binding + 0.5726 57.26%
Thyroid receptor binding + 0.6766 67.66%
Glucocorticoid receptor binding + 0.8151 81.51%
Aromatase binding + 0.6464 64.64%
PPAR gamma - 0.5279 52.79%
Honey bee toxicity - 0.8031 80.31%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9962 99.62%

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
CHEMBL4040 P28482 MAP kinase ERK2 98.91% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.54% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.49% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.27% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.96% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 88.33% 91.19%
CHEMBL5028 O14672 ADAM10 87.62% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.44% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.68% 92.62%
CHEMBL221 P23219 Cyclooxygenase-1 86.40% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.02% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.41% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.95% 97.25%
CHEMBL4072 P07858 Cathepsin B 83.88% 93.67%
CHEMBL5255 O00206 Toll-like receptor 4 83.53% 92.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.94% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.90% 91.07%
CHEMBL2664 P23526 Adenosylhomocysteinase 81.58% 86.67%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.18% 94.00%

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.
Polycalymma stuartii

Cross-Links

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PubChem 13820255
LOTUS LTS0179935
wikiData Q105163655