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[(1S,2R,3S,6S,7S,8S,9S,12R,13R)-9,12,13-trihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-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 03f485e0-ad9f-47e4-b299-7898ab9b5be7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids
IUPAC Name [(1S,2R,3S,6S,7S,8S,9S,12R,13R)-9,12,13-trihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H38O6/c1-12(2)14-7-10-22(6,28-13(3)23)18-15-11-21(5,26)16(24)8-9-20(4,25)19(27-15)17(14)18/h12,14-19,24-26H,7-11H2,1-6H3/t14-,15-,16+,17-,18-,19-,20-,21+,22-/m0/s1
InChI Key LGVNICNVBLDNFV-QKQOLSNCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H38O6
Molecular Weight 398.50 g/mol
Exact Mass 398.26683893 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.42
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 [(1S,2R,3S,6S,7S,8S,9S,12R,13R)-9,12,13-trihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-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 + 0.9554 95.54%
Caco-2 - 0.6394 63.94%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7625 76.25%
OATP2B1 inhibitior - 0.8655 86.55%
OATP1B1 inhibitior + 0.9201 92.01%
OATP1B3 inhibitior + 0.9020 90.20%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8321 83.21%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior - 0.7024 70.24%
P-glycoprotein substrate - 0.6920 69.20%
CYP3A4 substrate + 0.6623 66.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8483 84.83%
CYP3A4 inhibition - 0.7114 71.14%
CYP2C9 inhibition - 0.7914 79.14%
CYP2C19 inhibition - 0.7054 70.54%
CYP2D6 inhibition - 0.9645 96.45%
CYP1A2 inhibition - 0.5980 59.80%
CYP2C8 inhibition - 0.7125 71.25%
CYP inhibitory promiscuity - 0.9753 97.53%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6338 63.38%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9541 95.41%
Skin irritation + 0.5115 51.15%
Skin corrosion - 0.8870 88.70%
Ames mutagenesis - 0.6670 66.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5606 56.06%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.5207 52.07%
skin sensitisation - 0.8355 83.55%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.7861 78.61%
Acute Oral Toxicity (c) I 0.3382 33.82%
Estrogen receptor binding + 0.7278 72.78%
Androgen receptor binding + 0.5807 58.07%
Thyroid receptor binding + 0.6444 64.44%
Glucocorticoid receptor binding + 0.6986 69.86%
Aromatase binding + 0.6645 66.45%
PPAR gamma - 0.5134 51.34%
Honey bee toxicity - 0.8209 82.09%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6455 64.55%
Fish aquatic toxicity + 0.9547 95.47%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.88% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.68% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.61% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.22% 96.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.54% 97.25%
CHEMBL204 P00734 Thrombin 90.39% 96.01%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.95% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.37% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.34% 96.77%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 87.96% 97.47%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 87.16% 82.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.40% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.32% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.92% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.15% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.74% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.40% 91.24%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.10% 92.78%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.92% 97.28%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.65% 93.04%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.28% 98.75%
CHEMBL226 P30542 Adenosine A1 receptor 81.26% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.25% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.12% 95.89%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.61% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.45% 92.62%
CHEMBL2581 P07339 Cathepsin D 80.22% 98.95%

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 162847894
LOTUS LTS0063344
wikiData Q105151599