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[22-Acetyloxy-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate

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 ed6a85d4-b16a-43ed-8ebb-6528a9920a71
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
IUPAC Name [22-acetyloxy-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate
SMILES (Canonical) CC1CCCCCCC(C23OC4C5C6C(O6)(C(C7(C(C1C(C7OC(=O)C8=CC=CC=C8)C)C5(O2)C(CC4(O3)C(=C)C)C)O)O)CO)OC(=O)C
SMILES (Isomeric) CC1CCCCCCC(C23OC4C5C6C(O6)(C(C7(C(C1C(C7OC(=O)C8=CC=CC=C8)C)C5(O2)C(CC4(O3)C(=C)C)C)O)O)CO)OC(=O)C
InChI InChI=1S/C39H52O11/c1-20(2)35-18-22(4)38-28-31(35)48-39(49-35,50-38)26(45-24(6)41)17-13-8-7-10-14-21(3)27-23(5)30(46-33(42)25-15-11-9-12-16-25)37(44,29(27)38)34(43)36(19-40)32(28)47-36/h9,11-12,15-16,21-23,26-32,34,40,43-44H,1,7-8,10,13-14,17-19H2,2-6H3
InChI Key LTALCNDICADNAE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H52O11
Molecular Weight 696.80 g/mol
Exact Mass 696.35096247 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 4.06
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [22-Acetyloxy-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8563 85.63%
Caco-2 - 0.8362 83.62%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7583 75.83%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8233 82.33%
OATP1B3 inhibitior + 0.9143 91.43%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7053 70.53%
BSEP inhibitior + 0.9620 96.20%
P-glycoprotein inhibitior + 0.7071 70.71%
P-glycoprotein substrate + 0.6168 61.68%
CYP3A4 substrate + 0.7156 71.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8573 85.73%
CYP3A4 inhibition - 0.5370 53.70%
CYP2C9 inhibition - 0.7182 71.82%
CYP2C19 inhibition - 0.7882 78.82%
CYP2D6 inhibition - 0.9145 91.45%
CYP1A2 inhibition - 0.7467 74.67%
CYP2C8 inhibition + 0.7864 78.64%
CYP inhibitory promiscuity - 0.8251 82.51%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6290 62.90%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.9153 91.53%
Skin irritation - 0.6299 62.99%
Skin corrosion - 0.9282 92.82%
Ames mutagenesis - 0.6640 66.40%
Human Ether-a-go-go-Related Gene inhibition + 0.7001 70.01%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5468 54.68%
skin sensitisation - 0.8690 86.90%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6452 64.52%
Acute Oral Toxicity (c) I 0.3991 39.91%
Estrogen receptor binding + 0.7848 78.48%
Androgen receptor binding + 0.7474 74.74%
Thyroid receptor binding + 0.5295 52.95%
Glucocorticoid receptor binding + 0.5973 59.73%
Aromatase binding + 0.7066 70.66%
PPAR gamma + 0.7396 73.96%
Honey bee toxicity - 0.7732 77.32%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9961 99.61%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.23% 86.33%
CHEMBL2581 P07339 Cathepsin D 95.43% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.03% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 94.06% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.41% 91.11%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 91.44% 94.08%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.25% 96.61%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.11% 94.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.98% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 89.46% 91.19%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.62% 93.04%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 87.90% 83.00%
CHEMBL2535 P11166 Glucose transporter 85.95% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.83% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.64% 92.62%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 84.34% 81.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.88% 93.56%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.57% 95.83%
CHEMBL5028 O14672 ADAM10 81.86% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.76% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.52% 99.23%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.36% 89.44%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.80% 95.89%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 80.61% 87.67%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.21% 82.69%

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.
Dirca occidentalis

Cross-Links

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PubChem 73795851
LOTUS LTS0263108
wikiData Q105156871