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1-O-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-O-(5,5,9-trimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) propanedioate

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 f9d093ea-34bb-4617-a23d-81295e4299ed
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name 1-O-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-O-(5,5,9-trimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) propanedioate
SMILES (Canonical) CC1(CCCC2(C1CCC34C2CCC(C3OC(=O)CC(=O)OC5CC6(CCC5C6(C)C)C)C(=C)C4)C)C
SMILES (Isomeric) CC1(CCCC2(C1CCC34C2CCC(C3OC(=O)CC(=O)OC5CC6(CCC5C6(C)C)C)C(=C)C4)C)C
InChI InChI=1S/C33H50O4/c1-20-18-33-16-12-24-29(2,3)13-8-14-32(24,7)25(33)10-9-21(20)28(33)37-27(35)17-26(34)36-23-19-31(6)15-11-22(23)30(31,4)5/h21-25,28H,1,8-19H2,2-7H3
InChI Key LIEVRGFIDLLQFD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H50O4
Molecular Weight 510.70 g/mol
Exact Mass 510.37091007 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 8.90
Atomic LogP (AlogP) 7.65
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-O-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-O-(5,5,9-trimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) propanedioate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9932 99.32%
Caco-2 - 0.6783 67.83%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.7217 72.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8294 82.94%
OATP1B3 inhibitior - 0.4288 42.88%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8194 81.94%
P-glycoprotein inhibitior + 0.7639 76.39%
P-glycoprotein substrate - 0.6055 60.55%
CYP3A4 substrate + 0.7085 70.85%
CYP2C9 substrate - 0.7904 79.04%
CYP2D6 substrate - 0.8527 85.27%
CYP3A4 inhibition - 0.7444 74.44%
CYP2C9 inhibition - 0.7226 72.26%
CYP2C19 inhibition - 0.7591 75.91%
CYP2D6 inhibition - 0.9637 96.37%
CYP1A2 inhibition - 0.8214 82.14%
CYP2C8 inhibition + 0.7146 71.46%
CYP inhibitory promiscuity - 0.8275 82.75%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6213 62.13%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.8957 89.57%
Skin irritation + 0.5217 52.17%
Skin corrosion - 0.9556 95.56%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6762 67.62%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.5922 59.22%
skin sensitisation - 0.6789 67.89%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.5379 53.79%
Acute Oral Toxicity (c) I 0.3646 36.46%
Estrogen receptor binding + 0.8097 80.97%
Androgen receptor binding + 0.7339 73.39%
Thyroid receptor binding + 0.5750 57.50%
Glucocorticoid receptor binding + 0.8097 80.97%
Aromatase binding + 0.7751 77.51%
PPAR gamma + 0.5797 57.97%
Honey bee toxicity - 0.7526 75.26%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5150 51.50%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.44% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.72% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.46% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.14% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.53% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.07% 95.17%
CHEMBL221 P23219 Cyclooxygenase-1 89.78% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.44% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.24% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.60% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 86.00% 91.19%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.89% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.45% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.79% 91.24%
CHEMBL2581 P07339 Cathepsin D 83.55% 98.95%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.53% 91.03%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.21% 97.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.96% 93.04%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.94% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.41% 93.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.19% 95.50%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 82.05% 100.00%
CHEMBL233 P35372 Mu opioid receptor 81.17% 97.93%
CHEMBL237 P41145 Kappa opioid receptor 80.43% 98.10%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.22% 92.62%
CHEMBL1937 Q92769 Histone deacetylase 2 80.03% 94.75%
CHEMBL5028 O14672 ADAM10 80.01% 97.50%

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.
Nardia scalaris

Cross-Links

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PubChem 162895114
LOTUS LTS0084092
wikiData Q105152151