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[6-(1-Acetyloxypropan-2-yl)-12,13-dihydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate

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 aed90a5b-7f89-441c-90a7-2f6e5620f583
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids
IUPAC Name [6-(1-acetyloxypropan-2-yl)-12,13-dihydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H42O7/c1-7-8-21(29)33-26(6)12-11-20(28)25(5,30)13-19-22-15(2)9-10-18(23(22)24(26)32-19)16(3)14-31-17(4)27/h16,18-20,22-24,28,30H,2,7-14H2,1,3-6H3
InChI Key IJROBFJVCCDEKL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H42O7
Molecular Weight 466.60 g/mol
Exact Mass 466.29305367 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.55
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-(1-Acetyloxypropan-2-yl)-12,13-dihydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9770 97.70%
Caco-2 - 0.6654 66.54%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7904 79.04%
OATP2B1 inhibitior - 0.8600 86.00%
OATP1B1 inhibitior + 0.8213 82.13%
OATP1B3 inhibitior + 0.9557 95.57%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7292 72.92%
BSEP inhibitior + 0.8212 82.12%
P-glycoprotein inhibitior + 0.5735 57.35%
P-glycoprotein substrate + 0.5907 59.07%
CYP3A4 substrate + 0.6932 69.32%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8597 85.97%
CYP3A4 inhibition + 0.6596 65.96%
CYP2C9 inhibition - 0.6550 65.50%
CYP2C19 inhibition - 0.7527 75.27%
CYP2D6 inhibition - 0.9355 93.55%
CYP1A2 inhibition - 0.6903 69.03%
CYP2C8 inhibition + 0.4908 49.08%
CYP inhibitory promiscuity - 0.9021 90.21%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5922 59.22%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9213 92.13%
Skin irritation + 0.6480 64.80%
Skin corrosion - 0.9368 93.68%
Ames mutagenesis - 0.6970 69.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5183 51.83%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5644 56.44%
skin sensitisation - 0.9091 90.91%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.6575 65.75%
Acute Oral Toxicity (c) III 0.4051 40.51%
Estrogen receptor binding + 0.7639 76.39%
Androgen receptor binding + 0.6622 66.22%
Thyroid receptor binding + 0.5740 57.40%
Glucocorticoid receptor binding + 0.7898 78.98%
Aromatase binding + 0.6628 66.28%
PPAR gamma - 0.5162 51.62%
Honey bee toxicity - 0.8121 81.21%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5855 58.55%
Fish aquatic toxicity + 0.9951 99.51%

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
CHEMBL221 P23219 Cyclooxygenase-1 98.42% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.93% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.74% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.04% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.97% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 92.90% 95.93%
CHEMBL1871 P10275 Androgen Receptor 92.20% 96.43%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 91.91% 82.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.54% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 90.75% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.35% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.95% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.78% 92.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.74% 85.14%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.69% 89.05%
CHEMBL2581 P07339 Cathepsin D 85.70% 98.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.04% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.75% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.42% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.19% 95.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.47% 89.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.18% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.44% 99.17%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.96% 92.78%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.76% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.30% 97.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.81% 96.61%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.81% 97.47%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.02% 97.28%

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 75576463
LOTUS LTS0234808
wikiData Q105114087