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(5E,9E,18E)-22,24,25,26-tetrahydroxy-5,15,19,20,27-pentamethyl-17-methylidene-3,12,29-trioxatricyclo[23.3.1.011,13]nonacosa-5,9,18-trien-4-one

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 a813a900-e7c4-48c0-9d12-d096f5a5a8a0
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (5E,9E,18E)-22,24,25,26-tetrahydroxy-5,15,19,20,27-pentamethyl-17-methylidene-3,12,29-trioxatricyclo[23.3.1.011,13]nonacosa-5,9,18-trien-4-one
SMILES (Canonical) CC1CC2C(O2)C=CCCC=C(C(=O)OCC3CC(C(C(O3)(C(CC(CC(C(=CC(=C)C1)C)C)O)O)O)O)C)C
SMILES (Isomeric) CC1CC2C(O2)/C=C/CC/C=C(/C(=O)OCC3CC(C(C(O3)(C(CC(CC(/C(=C/C(=C)C1)/C)C)O)O)O)O)C)\C
InChI InChI=1S/C32H50O8/c1-19-12-20(2)14-28-27(39-28)11-9-7-8-10-21(3)31(36)38-18-26-16-24(6)30(35)32(37,40-26)29(34)17-25(33)15-23(5)22(4)13-19/h9-11,13,20,23-30,33-35,37H,1,7-8,12,14-18H2,2-6H3/b11-9+,21-10+,22-13+
InChI Key XQZVEXUXKCJAIP-SSDFMNQPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H50O8
Molecular Weight 562.70 g/mol
Exact Mass 562.35056855 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.12
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5E,9E,18E)-22,24,25,26-tetrahydroxy-5,15,19,20,27-pentamethyl-17-methylidene-3,12,29-trioxatricyclo[23.3.1.011,13]nonacosa-5,9,18-trien-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4881 48.81%
Caco-2 - 0.8175 81.75%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6621 66.21%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8786 87.86%
OATP1B3 inhibitior + 0.9278 92.78%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7776 77.76%
BSEP inhibitior + 0.9824 98.24%
P-glycoprotein inhibitior + 0.7047 70.47%
P-glycoprotein substrate + 0.6121 61.21%
CYP3A4 substrate + 0.6790 67.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8714 87.14%
CYP3A4 inhibition - 0.7533 75.33%
CYP2C9 inhibition - 0.8632 86.32%
CYP2C19 inhibition - 0.8531 85.31%
CYP2D6 inhibition - 0.9235 92.35%
CYP1A2 inhibition - 0.8296 82.96%
CYP2C8 inhibition + 0.6156 61.56%
CYP inhibitory promiscuity - 0.9838 98.38%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6518 65.18%
Eye corrosion - 0.9834 98.34%
Eye irritation - 0.9397 93.97%
Skin irritation - 0.5936 59.36%
Skin corrosion - 0.9125 91.25%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7104 71.04%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.6448 64.48%
skin sensitisation - 0.8098 80.98%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.5530 55.30%
Acute Oral Toxicity (c) III 0.6419 64.19%
Estrogen receptor binding + 0.7963 79.63%
Androgen receptor binding + 0.5946 59.46%
Thyroid receptor binding - 0.5413 54.13%
Glucocorticoid receptor binding + 0.7062 70.62%
Aromatase binding + 0.5578 55.78%
PPAR gamma + 0.5847 58.47%
Honey bee toxicity - 0.6653 66.53%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.8153 81.53%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.05% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.24% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 92.56% 83.82%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.54% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.38% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 90.24% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.05% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.06% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.80% 97.36%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.67% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.21% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.00% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.25% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.99% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.22% 94.45%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 83.20% 86.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.05% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.73% 85.14%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.49% 89.34%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.27% 96.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.08% 97.21%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 80.51% 85.94%
CHEMBL4208 P20618 Proteasome component C5 80.14% 90.00%

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 100959884
LOTUS LTS0075424
wikiData Q104250774