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(2R)-4-methyl-2-[(1S,4S,7S,9R,10E,12R,17R,19R,20S,24R,29S,32S)-9,24,32-trihydroxy-10,13,19,20-tetramethyl-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]-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 f8c3ec6c-6e8a-4303-91a0-6e47f9437953
Taxonomy Organoheterocyclic compounds > Azepines
IUPAC Name (2R)-4-methyl-2-[(1S,4S,7S,9R,10E,12R,17R,19R,20S,24R,29S,32S)-9,24,32-trihydroxy-10,13,19,20-tetramethyl-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]-2H-furan-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H59NO8/c1-23-7-9-33(43)37-39(21-26(4)27(5)22-42-37)13-12-31(35-19-25(3)38(46)47-35)28(6)32(39)18-24(2)34(44)20-30-11-14-40(48-30)15-16-41(50-40)36(45)10-8-29(17-23)49-41/h18-19,26-27,29-30,32-36,43-45H,1,7-17,20-22H2,2-6H3/b24-18+/t26-,27-,29+,30+,32-,33-,34-,35-,36+,39-,40+,41+/m1/s1
InChI Key YEBJLPZBBAZOPS-VNLSZUFISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H59NO8
Molecular Weight 693.90 g/mol
Exact Mass 693.42406784 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 6.41
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R)-4-methyl-2-[(1S,4S,7S,9R,10E,12R,17R,19R,20S,24R,29S,32S)-9,24,32-trihydroxy-10,13,19,20-tetramethyl-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]-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 + 0.8799 87.99%
Caco-2 - 0.8240 82.40%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5976 59.76%
OATP2B1 inhibitior - 0.8595 85.95%
OATP1B1 inhibitior + 0.8564 85.64%
OATP1B3 inhibitior + 0.9302 93.02%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9620 96.20%
P-glycoprotein inhibitior + 0.7829 78.29%
P-glycoprotein substrate + 0.7453 74.53%
CYP3A4 substrate + 0.7369 73.69%
CYP2C9 substrate - 0.8081 80.81%
CYP2D6 substrate - 0.8897 88.97%
CYP3A4 inhibition - 0.9576 95.76%
CYP2C9 inhibition - 0.8589 85.89%
CYP2C19 inhibition - 0.8235 82.35%
CYP2D6 inhibition - 0.9315 93.15%
CYP1A2 inhibition - 0.8318 83.18%
CYP2C8 inhibition + 0.7090 70.90%
CYP inhibitory promiscuity - 0.9481 94.81%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5229 52.29%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.9175 91.75%
Skin irritation - 0.6543 65.43%
Skin corrosion - 0.9119 91.19%
Ames mutagenesis - 0.5964 59.64%
Human Ether-a-go-go-Related Gene inhibition + 0.6944 69.44%
Micronuclear - 0.5900 59.00%
Hepatotoxicity + 0.5492 54.92%
skin sensitisation - 0.7952 79.52%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6270 62.70%
Acute Oral Toxicity (c) III 0.4884 48.84%
Estrogen receptor binding + 0.7817 78.17%
Androgen receptor binding + 0.7245 72.45%
Thyroid receptor binding - 0.5311 53.11%
Glucocorticoid receptor binding + 0.7402 74.02%
Aromatase binding + 0.7109 71.09%
PPAR gamma + 0.6785 67.85%
Honey bee toxicity - 0.6625 66.25%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9505 95.05%

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
CHEMBL5103 Q969S8 Histone deacetylase 10 95.76% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.52% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.19% 95.56%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 91.85% 86.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.46% 99.23%
CHEMBL2581 P07339 Cathepsin D 91.04% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.82% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.21% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.02% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 88.84% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.51% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.68% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.22% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 84.90% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.09% 97.09%
CHEMBL325 Q13547 Histone deacetylase 1 81.00% 95.92%
CHEMBL5805 Q9NR97 Toll-like receptor 8 80.97% 96.25%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.38% 82.38%

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 163000532
LOTUS LTS0247035
wikiData Q105347140