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15,16,17,18,20,21-Hexahydroxy-6'-(2-hydroxybutyl)-5,5,15,19,21,30-hexamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-3(7),8,22-triene-28,2'-oxane]-24-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 86f79075-4cb4-4a69-8500-9f4ae15fa4a4
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 15,16,17,18,20,21-hexahydroxy-6'-(2-hydroxybutyl)-5,5,15,19,21,30-hexamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-3(7),8,22-triene-28,2'-oxane]-24-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H68O12/c1-8-28(42)21-29-16-14-19-41(51-29)24-32-25(2)30(53-41)22-31-27(23-38(4,5)52-31)15-12-10-9-11-13-18-39(6,48)37(47)35(45)34(44)26(3)36(46)40(7,49)20-17-33(43)50-32/h12,15,17,20,25-26,28-30,32,34-37,42,44-49H,8-11,13-14,16,18-19,21-24H2,1-7H3
InChI Key PAJGLWCAYLASCS-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H68O12
Molecular Weight 753.00 g/mol
Exact Mass 752.47107760 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.25
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 15,16,17,18,20,21-Hexahydroxy-6'-(2-hydroxybutyl)-5,5,15,19,21,30-hexamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-3(7),8,22-triene-28,2'-oxane]-24-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9340 93.40%
Caco-2 - 0.8583 85.83%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7661 76.61%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8132 81.32%
OATP1B3 inhibitior + 0.8559 85.59%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9113 91.13%
P-glycoprotein inhibitior + 0.7604 76.04%
P-glycoprotein substrate + 0.7039 70.39%
CYP3A4 substrate + 0.7064 70.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8819 88.19%
CYP3A4 inhibition - 0.5743 57.43%
CYP2C9 inhibition - 0.8556 85.56%
CYP2C19 inhibition - 0.8270 82.70%
CYP2D6 inhibition - 0.9321 93.21%
CYP1A2 inhibition - 0.9111 91.11%
CYP2C8 inhibition + 0.7293 72.93%
CYP inhibitory promiscuity - 0.9105 91.05%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5017 50.17%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9156 91.56%
Skin irritation + 0.5818 58.18%
Skin corrosion - 0.9182 91.82%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6893 68.93%
Micronuclear - 0.8300 83.00%
Hepatotoxicity + 0.5284 52.84%
skin sensitisation - 0.8252 82.52%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8310 83.10%
Acute Oral Toxicity (c) III 0.4028 40.28%
Estrogen receptor binding + 0.7785 77.85%
Androgen receptor binding + 0.7080 70.80%
Thyroid receptor binding + 0.5142 51.42%
Glucocorticoid receptor binding + 0.7294 72.94%
Aromatase binding + 0.5980 59.80%
PPAR gamma + 0.6997 69.97%
Honey bee toxicity - 0.7602 76.02%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5215 52.15%
Fish aquatic toxicity + 0.9855 98.55%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.91% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.53% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.30% 96.61%
CHEMBL2581 P07339 Cathepsin D 94.07% 98.95%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.58% 92.88%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.91% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.24% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.27% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.99% 93.03%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.92% 91.24%
CHEMBL230 P35354 Cyclooxygenase-2 90.92% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.77% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.66% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.49% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.43% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.79% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.80% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.46% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 86.76% 94.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.99% 92.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.28% 93.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.11% 93.04%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.90% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.84% 97.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.75% 95.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.02% 91.07%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.99% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.51% 100.00%

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 85072085
LOTUS LTS0200533
wikiData Q104194145