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1,7,15-Trihydroxy-4,6,10,16,22,28-hexamethyl-13-(6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl)-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione

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 da8472cb-7df5-49f8-818c-b31b608e1daf
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-(6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl)-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H78O11/c1-11-39(49)37(10)43(53)27-45(55)44(54)25-30(3)24-35(8)46-28-42(52)32(5)16-14-12-13-15-31(4)41(51)26-38-19-18-36(9)48(57,59-38)22-21-29(2)23-34(7)40(50)20-17-33(6)47(56)58-46/h12-14,16-17,21,23,25,31-32,35-40,42-46,49-50,52-55,57H,11,15,18-20,22,24,26-28H2,1-10H3
InChI Key KRDDIOSQXDNLBO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O11
Molecular Weight 831.10 g/mol
Exact Mass 830.55441330 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 6.73
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1,7,15-Trihydroxy-4,6,10,16,22,28-hexamethyl-13-(6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl)-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5938 59.38%
Caco-2 - 0.8652 86.52%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.7263 72.63%
OATP2B1 inhibitior - 0.7275 72.75%
OATP1B1 inhibitior + 0.8193 81.93%
OATP1B3 inhibitior + 0.8670 86.70%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9913 99.13%
P-glycoprotein inhibitior + 0.7480 74.80%
P-glycoprotein substrate + 0.8210 82.10%
CYP3A4 substrate + 0.7353 73.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8929 89.29%
CYP3A4 inhibition - 0.5339 53.39%
CYP2C9 inhibition - 0.9193 91.93%
CYP2C19 inhibition - 0.7769 77.69%
CYP2D6 inhibition - 0.9345 93.45%
CYP1A2 inhibition - 0.9346 93.46%
CYP2C8 inhibition + 0.7854 78.54%
CYP inhibitory promiscuity - 0.9845 98.45%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6747 67.47%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9088 90.88%
Skin irritation - 0.5518 55.18%
Skin corrosion - 0.9253 92.53%
Ames mutagenesis - 0.5207 52.07%
Human Ether-a-go-go-Related Gene inhibition + 0.8209 82.09%
Micronuclear - 0.8300 83.00%
Hepatotoxicity + 0.6658 66.58%
skin sensitisation - 0.8419 84.19%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.4720 47.20%
Acute Oral Toxicity (c) III 0.3964 39.64%
Estrogen receptor binding + 0.8224 82.24%
Androgen receptor binding + 0.7075 70.75%
Thyroid receptor binding + 0.5909 59.09%
Glucocorticoid receptor binding + 0.7540 75.40%
Aromatase binding + 0.5345 53.45%
PPAR gamma + 0.7897 78.97%
Honey bee toxicity - 0.6194 61.94%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9594 95.94%

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 98.77% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.57% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.54% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.78% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.77% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.70% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.73% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.19% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 92.14% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.08% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.36% 89.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.29% 94.80%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 91.12% 95.52%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.65% 96.77%
CHEMBL221 P23219 Cyclooxygenase-1 90.49% 90.17%
CHEMBL325 Q13547 Histone deacetylase 1 90.11% 95.92%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.11% 97.14%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.84% 97.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.94% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.78% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.41% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.27% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 85.55% 94.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.44% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.14% 95.89%
CHEMBL1902 P62942 FK506-binding protein 1A 83.41% 97.05%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.35% 96.95%
CHEMBL226 P30542 Adenosine A1 receptor 81.88% 95.93%
CHEMBL1871 P10275 Androgen Receptor 81.50% 96.43%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.63% 86.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 85105941
LOTUS LTS0233996
wikiData Q104170542