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1,7,15-Trihydroxy-4,6,10,16,22,28-hexamethyl-13-(7,9,11-trihydroxy-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 927bc9c1-d87e-4bb6-a71a-09e9b8d54215
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-(7,9,11-trihydroxy-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/C48H78O10/c1-11-41(50)38(10)45(54)27-39(49)20-17-30(2)26-36(8)46-29-44(53)33(5)16-14-12-13-15-32(4)43(52)28-40-21-19-37(9)48(56,58-40)24-23-31(3)25-35(7)42(51)22-18-34(6)47(55)57-46/h12-14,16-18,23,25,32-33,36-42,44-46,49-51,53-54,56H,11,15,19-22,24,26-29H2,1-10H3
InChI Key WOCRMBMRJOSSHX-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O10
Molecular Weight 815.10 g/mol
Exact Mass 814.55949868 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 7.80
Atomic LogP (AlogP) 7.76
H-Bond Acceptor 10
H-Bond Donor 6
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-(7,9,11-trihydroxy-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 + 0.8166 81.66%
Caco-2 - 0.8602 86.02%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7329 73.29%
OATP2B1 inhibitior - 0.7239 72.39%
OATP1B1 inhibitior + 0.8164 81.64%
OATP1B3 inhibitior + 0.9087 90.87%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9919 99.19%
P-glycoprotein inhibitior + 0.7547 75.47%
P-glycoprotein substrate + 0.8198 81.98%
CYP3A4 substrate + 0.7331 73.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8958 89.58%
CYP3A4 inhibition + 0.6316 63.16%
CYP2C9 inhibition - 0.9343 93.43%
CYP2C19 inhibition - 0.8467 84.67%
CYP2D6 inhibition - 0.9395 93.95%
CYP1A2 inhibition - 0.9343 93.43%
CYP2C8 inhibition + 0.7792 77.92%
CYP inhibitory promiscuity - 0.9635 96.35%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6784 67.84%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9096 90.96%
Skin irritation - 0.5545 55.45%
Skin corrosion - 0.9245 92.45%
Ames mutagenesis + 0.5063 50.63%
Human Ether-a-go-go-Related Gene inhibition + 0.8266 82.66%
Micronuclear - 0.8600 86.00%
Hepatotoxicity + 0.5658 56.58%
skin sensitisation - 0.8254 82.54%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6595 65.95%
Acute Oral Toxicity (c) II 0.3928 39.28%
Estrogen receptor binding + 0.8150 81.50%
Androgen receptor binding + 0.7045 70.45%
Thyroid receptor binding + 0.5840 58.40%
Glucocorticoid receptor binding + 0.7639 76.39%
Aromatase binding + 0.5575 55.75%
PPAR gamma + 0.7870 78.70%
Honey bee toxicity - 0.6327 63.27%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9656 96.56%

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 98.90% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.45% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.64% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.65% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.33% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.58% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 93.90% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.52% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 91.81% 90.17%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.59% 94.80%
CHEMBL325 Q13547 Histone deacetylase 1 91.57% 95.92%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.52% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.36% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.97% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.36% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.01% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.64% 96.77%
CHEMBL1937 Q92769 Histone deacetylase 2 87.30% 94.75%
CHEMBL1902 P62942 FK506-binding protein 1A 86.56% 97.05%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.37% 97.21%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.02% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.44% 97.14%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 85.12% 95.52%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.51% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.73% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.92% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.80% 98.75%
CHEMBL226 P30542 Adenosine A1 receptor 82.40% 95.93%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.37% 93.03%
CHEMBL1871 P10275 Androgen Receptor 81.91% 96.43%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.52% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.56% 95.89%

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 72987793
LOTUS LTS0254156
wikiData Q104200466