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[(1R,2R,3R,4R,6R,7S,8R,10S,11S,14S)-6,14-diacetyloxy-4,10-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-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 2a1d6f78-338b-4763-8447-1ec3b05a7110
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids
IUPAC Name [(1R,2R,3R,4R,6R,7S,8R,10S,11S,14S)-6,14-diacetyloxy-4,10-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate
SMILES (Canonical) CC(C)C1C(CC(C2C1C3C(CCC(C(CC2O3)(C)O)OC(=O)C)(C)OC(=O)C)(C)OC(=O)C)O
SMILES (Isomeric) CC(C)[C@H]1[C@@H](C[C@@]([C@H]2[C@@H]1[C@@H]3[C@@](CC[C@@H]([C@@](C[C@H]2O3)(C)O)OC(=O)C)(C)OC(=O)C)(C)OC(=O)C)O
InChI InChI=1S/C26H42O9/c1-13(2)20-17(30)11-26(8,35-16(5)29)22-18-12-24(6,31)19(32-14(3)27)9-10-25(7,34-15(4)28)23(33-18)21(20)22/h13,17-23,30-31H,9-12H2,1-8H3/t17-,18-,19+,20+,21-,22-,23-,24+,25+,26-/m1/s1
InChI Key CMFFEVGUTXFGMQ-GZTSPTNQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H42O9
Molecular Weight 498.60 g/mol
Exact Mass 498.28288291 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.53
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,3R,4R,6R,7S,8R,10S,11S,14S)-6,14-diacetyloxy-4,10-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-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 + 0.9669 96.69%
Caco-2 - 0.6998 69.98%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7885 78.85%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8973 89.73%
OATP1B3 inhibitior + 0.8901 89.01%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8321 83.21%
BSEP inhibitior + 0.6452 64.52%
P-glycoprotein inhibitior + 0.5875 58.75%
P-glycoprotein substrate - 0.6258 62.58%
CYP3A4 substrate + 0.6742 67.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8415 84.15%
CYP3A4 inhibition - 0.6565 65.65%
CYP2C9 inhibition - 0.8042 80.42%
CYP2C19 inhibition - 0.7686 76.86%
CYP2D6 inhibition - 0.9683 96.83%
CYP1A2 inhibition - 0.6549 65.49%
CYP2C8 inhibition - 0.6937 69.37%
CYP inhibitory promiscuity - 0.9753 97.53%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6346 63.46%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9066 90.66%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.8597 85.97%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition - 0.6284 62.84%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8656 86.56%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.7223 72.23%
Acute Oral Toxicity (c) I 0.4137 41.37%
Estrogen receptor binding + 0.8281 82.81%
Androgen receptor binding + 0.6204 62.04%
Thyroid receptor binding + 0.5263 52.63%
Glucocorticoid receptor binding + 0.7186 71.86%
Aromatase binding + 0.6827 68.27%
PPAR gamma + 0.5355 53.55%
Honey bee toxicity - 0.7091 70.91%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6355 63.55%
Fish aquatic toxicity + 0.9642 96.42%

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 98.53% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.25% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.56% 94.45%
CHEMBL204 P00734 Thrombin 93.51% 96.01%
CHEMBL340 P08684 Cytochrome P450 3A4 91.69% 91.19%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.02% 91.24%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.77% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.19% 91.11%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.34% 82.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.05% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.92% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.65% 93.04%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.37% 96.77%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.97% 95.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.67% 82.69%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.19% 89.05%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.82% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.43% 97.09%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.26% 89.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.25% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.57% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.62% 92.62%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.51% 97.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.12% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.32% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 80.22% 92.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162976858
LOTUS LTS0185077
wikiData Q104964406