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[(1S,2S,3S,6S,7S,8S,9S,12R)-12-acetyloxy-1,9-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-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 58b3af29-a8f3-48bd-9aba-ebb4dfe512c0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids
IUPAC Name [(1S,2S,3S,6S,7S,8S,9S,12R)-12-acetyloxy-1,9-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H42O7/c1-8-9-20(28)32-25(7)13-10-18(15(2)3)21-22(25)26(30)14-16(4)19(31-17(5)27)11-12-24(6,29)23(21)33-26/h15,18-19,21-23,29-30H,4,8-14H2,1-3,5-7H3/t18-,19+,21-,22-,23-,24-,25-,26-/m0/s1
InChI Key MOLHYXXXUDUQTC-WFHOJDIXSA-N
Popularity 2 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 3.30
Atomic LogP (AlogP) 3.90
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,3S,6S,7S,8S,9S,12R)-12-acetyloxy-1,9-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-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 + 0.9890 98.90%
Caco-2 - 0.6912 69.12%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7294 72.94%
OATP2B1 inhibitior - 0.7193 71.93%
OATP1B1 inhibitior + 0.8565 85.65%
OATP1B3 inhibitior + 0.8382 83.82%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.7920 79.20%
P-glycoprotein inhibitior - 0.4801 48.01%
P-glycoprotein substrate + 0.5314 53.14%
CYP3A4 substrate + 0.6723 67.23%
CYP2C9 substrate - 0.8096 80.96%
CYP2D6 substrate - 0.8742 87.42%
CYP3A4 inhibition + 0.8165 81.65%
CYP2C9 inhibition - 0.5431 54.31%
CYP2C19 inhibition - 0.5871 58.71%
CYP2D6 inhibition - 0.9262 92.62%
CYP1A2 inhibition - 0.6775 67.75%
CYP2C8 inhibition + 0.5135 51.35%
CYP inhibitory promiscuity - 0.8007 80.07%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5941 59.41%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9116 91.16%
Skin irritation + 0.5965 59.65%
Skin corrosion - 0.9213 92.13%
Ames mutagenesis - 0.6724 67.24%
Human Ether-a-go-go-Related Gene inhibition - 0.6255 62.55%
Micronuclear - 0.8100 81.00%
Hepatotoxicity + 0.5085 50.85%
skin sensitisation - 0.8177 81.77%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.5856 58.56%
Acute Oral Toxicity (c) I 0.3424 34.24%
Estrogen receptor binding + 0.8030 80.30%
Androgen receptor binding + 0.6450 64.50%
Thyroid receptor binding + 0.5941 59.41%
Glucocorticoid receptor binding + 0.7671 76.71%
Aromatase binding + 0.7233 72.33%
PPAR gamma + 0.6191 61.91%
Honey bee toxicity - 0.8239 82.39%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9966 99.66%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.45% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.90% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.79% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.78% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 94.73% 90.17%
CHEMBL2581 P07339 Cathepsin D 93.03% 98.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 92.13% 94.80%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.52% 96.61%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 90.02% 82.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.86% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.78% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.02% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.47% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 87.37% 98.59%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.23% 93.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.18% 94.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.29% 93.04%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.23% 100.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.67% 94.08%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.48% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.27% 97.09%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 83.17% 94.97%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.87% 91.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.06% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.01% 95.89%
CHEMBL1871 P10275 Androgen Receptor 81.36% 96.43%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.86% 97.28%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.61% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.54% 99.23%

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 162908529
LOTUS LTS0271172
wikiData Q105168973