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[6-(1-Acetyloxypropan-2-yl)-9,12-dihydroxy-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-10-yl] 2-butanoyloxybutanoate

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 fcd2150a-e87c-4b4a-9b6c-b74a7217813c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids
IUPAC Name [6-(1-acetyloxypropan-2-yl)-9,12-dihydroxy-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-10-yl] 2-butanoyloxybutanoate
SMILES (Canonical) CCCC(=O)OC(CC)C(=O)OC1CC(C(=C)CC2C3C(C(CCC3=C)C(C)COC(=O)C)C(C1(C)O)O2)O
SMILES (Isomeric) CCCC(=O)OC(CC)C(=O)OC1CC(C(=C)CC2C3C(C(CCC3=C)C(C)COC(=O)C)C(C1(C)O)O2)O
InChI InChI=1S/C30H46O9/c1-8-10-25(33)37-22(9-2)29(34)39-24-14-21(32)17(4)13-23-26-16(3)11-12-20(18(5)15-36-19(6)31)27(26)28(38-23)30(24,7)35/h18,20-24,26-28,32,35H,3-4,8-15H2,1-2,5-7H3
InChI Key FIWJCKNZIXFBGP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46O9
Molecular Weight 550.70 g/mol
Exact Mass 550.31418304 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.65
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-(1-Acetyloxypropan-2-yl)-9,12-dihydroxy-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-10-yl] 2-butanoyloxybutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9924 99.24%
Caco-2 - 0.7884 78.84%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7661 76.61%
OATP2B1 inhibitior - 0.7182 71.82%
OATP1B1 inhibitior + 0.8206 82.06%
OATP1B3 inhibitior + 0.9622 96.22%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7157 71.57%
BSEP inhibitior - 0.5922 59.22%
P-glycoprotein inhibitior + 0.6718 67.18%
P-glycoprotein substrate + 0.7015 70.15%
CYP3A4 substrate + 0.7017 70.17%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8554 85.54%
CYP3A4 inhibition + 0.6014 60.14%
CYP2C9 inhibition - 0.7208 72.08%
CYP2C19 inhibition - 0.8573 85.73%
CYP2D6 inhibition - 0.9465 94.65%
CYP1A2 inhibition - 0.7946 79.46%
CYP2C8 inhibition + 0.5939 59.39%
CYP inhibitory promiscuity - 0.8916 89.16%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5869 58.69%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9116 91.16%
Skin irritation + 0.6074 60.74%
Skin corrosion - 0.9369 93.69%
Ames mutagenesis - 0.6970 69.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4233 42.33%
Micronuclear - 0.8300 83.00%
Hepatotoxicity + 0.5054 50.54%
skin sensitisation - 0.8992 89.92%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.5593 55.93%
Acute Oral Toxicity (c) III 0.4160 41.60%
Estrogen receptor binding + 0.6942 69.42%
Androgen receptor binding + 0.6769 67.69%
Thyroid receptor binding - 0.6232 62.32%
Glucocorticoid receptor binding + 0.6902 69.02%
Aromatase binding + 0.7151 71.51%
PPAR gamma + 0.5484 54.84%
Honey bee toxicity - 0.7300 73.00%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5345 53.45%
Fish aquatic toxicity + 0.9938 99.38%

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 97.56% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.29% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.94% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 95.66% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.56% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 93.27% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.22% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.05% 89.00%
CHEMBL2581 P07339 Cathepsin D 91.04% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.89% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.83% 89.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.97% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.60% 92.62%
CHEMBL299 P17252 Protein kinase C alpha 87.52% 98.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.69% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.38% 99.23%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.22% 94.33%
CHEMBL217 P14416 Dopamine D2 receptor 85.76% 95.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.76% 93.56%
CHEMBL1871 P10275 Androgen Receptor 85.31% 96.43%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.87% 82.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.79% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.76% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.60% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.78% 89.05%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.31% 95.50%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.05% 97.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.88% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.85% 95.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.61% 97.50%

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 75576416
LOTUS LTS0028306
wikiData Q104995909