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[(1R,2R,4S,6R,7R,8R,9R,12S,13S)-4,12,13-trihydroxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] acetate

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 d34f998e-93ea-487a-947c-44d2a9850ba3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids
IUPAC Name [(1R,2R,4S,6R,7R,8R,9R,12S,13S)-4,12,13-trihydroxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] acetate
SMILES (Canonical) CC(C)C1CC(C(=C)C2C1C3C(CCC(C(CC2O3)(C)O)O)(C)OC(=O)C)O
SMILES (Isomeric) CC(C)[C@H]1C[C@@H](C(=C)[C@H]2[C@@H]1[C@@H]3[C@](CC[C@@H]([C@@](C[C@H]2O3)(C)O)O)(C)OC(=O)C)O
InChI InChI=1S/C22H36O6/c1-11(2)14-9-15(24)12(3)18-16-10-21(5,26)17(25)7-8-22(6,28-13(4)23)20(27-16)19(14)18/h11,14-20,24-26H,3,7-10H2,1-2,4-6H3/t14-,15+,16-,17+,18-,19-,20-,21+,22-/m1/s1
InChI Key WBFZRAUFLKBMQN-COZVTJBUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C22H36O6
Molecular Weight 396.50 g/mol
Exact Mass 396.25118886 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 1.60
Atomic LogP (AlogP) 2.20
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,4S,6R,7R,8R,9R,12S,13S)-4,12,13-trihydroxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9754 97.54%
Caco-2 - 0.5871 58.71%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7470 74.70%
OATP2B1 inhibitior - 0.8636 86.36%
OATP1B1 inhibitior + 0.8896 88.96%
OATP1B3 inhibitior + 0.8035 80.35%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7321 73.21%
BSEP inhibitior - 0.7964 79.64%
P-glycoprotein inhibitior - 0.7107 71.07%
P-glycoprotein substrate - 0.5457 54.57%
CYP3A4 substrate + 0.6719 67.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8597 85.97%
CYP3A4 inhibition - 0.6021 60.21%
CYP2C9 inhibition - 0.6447 64.47%
CYP2C19 inhibition - 0.6012 60.12%
CYP2D6 inhibition - 0.9400 94.00%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition - 0.6596 65.96%
CYP inhibitory promiscuity - 0.9258 92.58%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5864 58.64%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9329 93.29%
Skin irritation + 0.5766 57.66%
Skin corrosion - 0.9180 91.80%
Ames mutagenesis - 0.6070 60.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5698 56.98%
Micronuclear - 0.8800 88.00%
Hepatotoxicity + 0.5223 52.23%
skin sensitisation - 0.7714 77.14%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.8388 83.88%
Acute Oral Toxicity (c) I 0.4107 41.07%
Estrogen receptor binding + 0.8019 80.19%
Androgen receptor binding + 0.6403 64.03%
Thyroid receptor binding + 0.6476 64.76%
Glucocorticoid receptor binding + 0.6326 63.26%
Aromatase binding + 0.5786 57.86%
PPAR gamma - 0.5098 50.98%
Honey bee toxicity - 0.7682 76.82%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6155 61.55%
Fish aquatic toxicity + 0.9929 99.29%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.04% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.02% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.68% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.05% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.84% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 91.65% 90.17%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.24% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.93% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 89.55% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.97% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 88.32% 95.93%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.67% 93.04%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.49% 89.00%
CHEMBL1871 P10275 Androgen Receptor 86.19% 96.43%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.89% 85.31%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.26% 97.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.79% 96.38%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.79% 92.78%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.62% 82.69%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.27% 96.95%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.94% 82.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.65% 95.89%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.02% 98.05%

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.
There are no matching plants.

Cross-Links

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PubChem 73352325
LOTUS LTS0203886
wikiData Q105300712