PlantaeDB Logo
Login Sign-up

[(1S,2S,3S,5R,7S,8S,10R,11R,14S)-14-acetyloxy-5,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-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

Top
Internal ID 8d0c83f4-0314-4e72-8b20-036537e0a850
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids
IUPAC Name [(1S,2S,3S,5R,7S,8S,10R,11R,14S)-14-acetyloxy-5,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] butanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H42O7/c1-8-9-21(29)32-20-10-11-26(7,33-16(5)27)24-23-17(14(2)3)12-18(28)15(4)22(23)19(31-24)13-25(20,6)30/h14,17-20,22-24,28,30H,4,8-13H2,1-3,5-7H3/t17-,18+,19-,20+,22-,23-,24-,25+,26-/m0/s1
InChI Key CDBMAXFWXOUPQK-BKOISJLFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
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 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(1S,2S,3S,5R,7S,8S,10R,11R,14S)-14-acetyloxy-5,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] butanoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9890 98.90%
Caco-2 - 0.5938 59.38%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7294 72.94%
OATP2B1 inhibitior - 0.8611 86.11%
OATP1B1 inhibitior + 0.8422 84.22%
OATP1B3 inhibitior + 0.8382 83.82%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.6000 60.00%
P-glycoprotein inhibitior - 0.4841 48.41%
P-glycoprotein substrate + 0.6443 64.43%
CYP3A4 substrate + 0.6970 69.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8554 85.54%
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 + 0.5000 50.00%
CYP inhibitory promiscuity - 0.8007 80.07%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5941 59.41%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9154 91.54%
Skin irritation + 0.5965 59.65%
Skin corrosion - 0.9213 92.13%
Ames mutagenesis - 0.6624 66.24%
Human Ether-a-go-go-Related Gene inhibition - 0.7042 70.42%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5815 58.15%
skin sensitisation - 0.8177 81.77%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.6118 61.18%
Acute Oral Toxicity (c) I 0.3424 34.24%
Estrogen receptor binding + 0.8082 80.82%
Androgen receptor binding + 0.6348 63.48%
Thyroid receptor binding + 0.5245 52.45%
Glucocorticoid receptor binding + 0.7325 73.25%
Aromatase binding + 0.6857 68.57%
PPAR gamma + 0.6184 61.84%
Honey bee toxicity - 0.7521 75.21%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5155 51.55%
Fish aquatic toxicity + 0.9966 99.66%

Targets

Top

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 98.12% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.63% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 97.20% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.76% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.31% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.20% 96.61%
CHEMBL340 P08684 Cytochrome P450 3A4 92.50% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.42% 85.14%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 92.35% 82.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.12% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.04% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.95% 97.09%
CHEMBL1871 P10275 Androgen Receptor 90.94% 96.43%
CHEMBL2996 Q05655 Protein kinase C delta 89.04% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.71% 100.00%
CHEMBL2581 P07339 Cathepsin D 87.67% 98.95%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.37% 89.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.23% 97.14%
CHEMBL299 P17252 Protein kinase C alpha 85.37% 98.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.91% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.66% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.32% 94.33%
CHEMBL220 P22303 Acetylcholinesterase 83.74% 94.45%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.24% 93.04%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.12% 97.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.82% 99.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.14% 82.69%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.86% 95.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.24% 96.95%

Plants that contains it

Top
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

Top
PubChem 163021638
LOTUS LTS0261984
wikiData Q104954172