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2-(9,32-dihydroxy-6,10,13,19,20,32-hexamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl)-4-methyl-2H-furan-5-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 aeb2503a-5e0d-4535-9480-623a7eefbaa4
Taxonomy Organoheterocyclic compounds > Azepines
IUPAC Name 2-(9,32-dihydroxy-6,10,13,19,20,32-hexamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl)-4-methyl-2H-furan-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H63NO7/c1-25-10-9-11-38-41(22-28(4)30(6)24-44-38)15-13-33(37-20-27(3)39(46)48-37)31(7)34(41)19-26(2)35(45)21-36-29(5)23-42(50-36)16-17-43(51-42)40(8,47)14-12-32(18-25)49-43/h19-20,28-30,32,34-37,45,47H,1,9-18,21-24H2,2-8H3
InChI Key BDNZANPABAQRBQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H63NO7
Molecular Weight 706.00 g/mol
Exact Mass 705.46045335 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 8.07
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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2-[(10Z)-9,32-dihydroxy-6,10,13,19,20,32-hexamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-4-methyl-2H-furan-5-one

2D Structure

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2D Structure of 2-(9,32-dihydroxy-6,10,13,19,20,32-hexamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl)-4-methyl-2H-furan-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9336 93.36%
Caco-2 - 0.8173 81.73%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5700 57.00%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8536 85.36%
OATP1B3 inhibitior + 0.9280 92.80%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9806 98.06%
P-glycoprotein inhibitior + 0.8080 80.80%
P-glycoprotein substrate + 0.7204 72.04%
CYP3A4 substrate + 0.7350 73.50%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8951 89.51%
CYP3A4 inhibition - 0.9424 94.24%
CYP2C9 inhibition - 0.8528 85.28%
CYP2C19 inhibition - 0.8392 83.92%
CYP2D6 inhibition - 0.9309 93.09%
CYP1A2 inhibition - 0.8330 83.30%
CYP2C8 inhibition + 0.7569 75.69%
CYP inhibitory promiscuity - 0.9654 96.54%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5158 51.58%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9147 91.47%
Skin irritation - 0.6500 65.00%
Skin corrosion - 0.9116 91.16%
Ames mutagenesis - 0.5464 54.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7421 74.21%
Micronuclear - 0.6200 62.00%
Hepatotoxicity + 0.6105 61.05%
skin sensitisation - 0.7995 79.95%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6644 66.44%
Acute Oral Toxicity (c) III 0.4852 48.52%
Estrogen receptor binding + 0.7341 73.41%
Androgen receptor binding + 0.7332 73.32%
Thyroid receptor binding + 0.5228 52.28%
Glucocorticoid receptor binding + 0.7215 72.15%
Aromatase binding + 0.6990 69.90%
PPAR gamma + 0.6802 68.02%
Honey bee toxicity - 0.6648 66.48%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9529 95.29%

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 96.03% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.56% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.00% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.67% 90.08%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.62% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.34% 85.14%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 90.54% 86.00%
CHEMBL2581 P07339 Cathepsin D 89.69% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.24% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.38% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.85% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.71% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.84% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.13% 93.04%
CHEMBL1937 Q92769 Histone deacetylase 2 85.86% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.79% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.11% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.41% 94.45%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 81.85% 98.46%
CHEMBL325 Q13547 Histone deacetylase 1 81.52% 95.92%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.78% 93.56%

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 73808502
LOTUS LTS0174596
wikiData Q104924487