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[(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,14-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl octadec-9-enoate

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 38201019-a457-4493-9adc-ffdf3cd24d1a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids
IUPAC Name [(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,14-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl octadec-9-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H62O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(42)46-26-30-24-31-32(23-27(2)35(31)43)39(45)28(3)37(44)40(47-29(4)41)36(33(39)25-30)38(40,5)6/h14-15,23,25,28,31-33,36-37,44-45H,7-13,16-22,24,26H2,1-6H3/t28-,31-,32-,33+,36-,37-,39+,40-/m1/s1
InChI Key CUEBPOLGBRSPMP-RKPGIRTMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H62O7
Molecular Weight 654.90 g/mol
Exact Mass 654.44955431 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 8.50
Atomic LogP (AlogP) 7.97
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,14-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl octadec-9-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9727 97.27%
Caco-2 - 0.8149 81.49%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8000 80.00%
OATP2B1 inhibitior - 0.7154 71.54%
OATP1B1 inhibitior + 0.7785 77.85%
OATP1B3 inhibitior + 0.9502 95.02%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6343 63.43%
BSEP inhibitior + 0.9868 98.68%
P-glycoprotein inhibitior + 0.7710 77.10%
P-glycoprotein substrate + 0.6305 63.05%
CYP3A4 substrate + 0.6918 69.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9170 91.70%
CYP3A4 inhibition - 0.8641 86.41%
CYP2C9 inhibition + 0.6673 66.73%
CYP2C19 inhibition - 0.8719 87.19%
CYP2D6 inhibition - 0.9093 90.93%
CYP1A2 inhibition - 0.8236 82.36%
CYP2C8 inhibition + 0.6403 64.03%
CYP inhibitory promiscuity - 0.7582 75.82%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6533 65.33%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9149 91.49%
Skin irritation - 0.5127 51.27%
Skin corrosion - 0.9551 95.51%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6650 66.50%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8213 82.13%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.7327 73.27%
Acute Oral Toxicity (c) III 0.5018 50.18%
Estrogen receptor binding + 0.8047 80.47%
Androgen receptor binding + 0.7372 73.72%
Thyroid receptor binding - 0.5553 55.53%
Glucocorticoid receptor binding + 0.7017 70.17%
Aromatase binding + 0.6181 61.81%
PPAR gamma + 0.6341 63.41%
Honey bee toxicity - 0.8026 80.26%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.8400 84.00%
Fish aquatic toxicity + 0.9955 99.55%

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 97.98% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 97.74% 97.79%
CHEMBL299 P17252 Protein kinase C alpha 97.68% 98.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.27% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.15% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.93% 99.17%
CHEMBL3045 P05771 Protein kinase C beta 94.13% 97.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.08% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.03% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.91% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.74% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.09% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.80% 96.95%
CHEMBL5255 O00206 Toll-like receptor 4 87.46% 92.50%
CHEMBL1937 Q92769 Histone deacetylase 2 86.78% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.73% 90.08%
CHEMBL221 P23219 Cyclooxygenase-1 86.21% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.49% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.70% 97.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.04% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.80% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.66% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.55% 99.23%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.52% 92.08%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 83.17% 85.94%
CHEMBL2664 P23526 Adenosylhomocysteinase 83.07% 86.67%
CHEMBL1902 P62942 FK506-binding protein 1A 82.53% 97.05%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.30% 93.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.88% 94.33%

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.
Croton tiglium

Cross-Links

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PubChem 162928008
LOTUS LTS0038775
wikiData Q104970202