5,9,13-Trimethyl-6-(3-methylbutanoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid

Details

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Internal ID ff1dc7dd-eeec-445e-ae47-0a1f5ea2fb03
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name 5,9,13-trimethyl-6-(3-methylbutanoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
SMILES (Canonical) CC(C)CC(=O)OC1CCC2(C(C1(C)C(=O)O)CCC34C2CCC(C3)(C=C4)C)C
SMILES (Isomeric) CC(C)CC(=O)OC1CCC2(C(C1(C)C(=O)O)CCC34C2CCC(C3)(C=C4)C)C
InChI InChI=1S/C25H38O4/c1-16(2)14-20(26)29-19-8-10-23(4)17(24(19,5)21(27)28)7-11-25-13-12-22(3,15-25)9-6-18(23)25/h12-13,16-19H,6-11,14-15H2,1-5H3,(H,27,28)
InChI Key JGWDLHUEZNKLAX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H38O4
Molecular Weight 402.60 g/mol
Exact Mass 402.27700969 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 6.50
Atomic LogP (AlogP) 5.61
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5,9,13-Trimethyl-6-(3-methylbutanoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9821 98.21%
Caco-2 + 0.5756 57.56%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.7611 76.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8663 86.63%
OATP1B3 inhibitior + 0.8005 80.05%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8052 80.52%
P-glycoprotein inhibitior + 0.6162 61.62%
P-glycoprotein substrate - 0.7386 73.86%
CYP3A4 substrate + 0.6474 64.74%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.8723 87.23%
CYP3A4 inhibition - 0.8702 87.02%
CYP2C9 inhibition - 0.8131 81.31%
CYP2C19 inhibition - 0.8459 84.59%
CYP2D6 inhibition - 0.9709 97.09%
CYP1A2 inhibition - 0.8065 80.65%
CYP2C8 inhibition - 0.7600 76.00%
CYP inhibitory promiscuity - 0.9230 92.30%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6803 68.03%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9489 94.89%
Skin irritation + 0.5767 57.67%
Skin corrosion - 0.9445 94.45%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5143 51.43%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.6485 64.85%
skin sensitisation - 0.8088 80.88%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7665 76.65%
Acute Oral Toxicity (c) I 0.4250 42.50%
Estrogen receptor binding + 0.8029 80.29%
Androgen receptor binding + 0.6527 65.27%
Thyroid receptor binding + 0.6293 62.93%
Glucocorticoid receptor binding + 0.8606 86.06%
Aromatase binding + 0.6903 69.03%
PPAR gamma + 0.6873 68.73%
Honey bee toxicity - 0.8445 84.45%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 1.0000 100.00%

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 99.80% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.95% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.85% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 92.46% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.98% 94.45%
CHEMBL2581 P07339 Cathepsin D 88.01% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 86.18% 91.19%
CHEMBL5028 O14672 ADAM10 84.40% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.04% 92.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.11% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.90% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.83% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.09% 100.00%

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.
Plectranthus saccatus

Cross-Links

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PubChem 162848471
LOTUS LTS0113514
wikiData Q105127741