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(2S)-2-[(1S,4S,7R,9R,10Z,12S,17R,19R,20S,29S,32S)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-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 692a8d1e-d112-42c1-9b7d-7ff5d6d1cbae
Taxonomy Organoheterocyclic compounds > Azepines
IUPAC Name (2S)-2-[(1S,4S,7R,9R,10Z,12S,17R,19R,20S,29S,32S)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-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) CC1CC23CCC(=C(C2C=C(C(CC4CCC5(O4)CCC6(O5)C(CCC(O6)CC(=C)CCCC3=NCC1C)(C)O)O)C)C)C7C=C(C(=O)O7)C
SMILES (Isomeric) C[C@@H]1C[C@]23CCC(=C([C@@H]2/C=C(\[C@@H](C[C@H]4CC[C@@]5(O4)CC[C@]6(O5)[C@@](CC[C@H](O6)CC(=C)CCCC3=NC[C@H]1C)(C)O)O)/C)C)[C@@H]7C=C(C(=O)O7)C
InChI InChI=1S/C42H61NO7/c1-25-9-8-10-37-40(23-28(4)29(5)24-43-37)15-13-33(36-21-27(3)38(45)47-36)30(6)34(40)20-26(2)35(44)22-32-12-16-41(48-32)17-18-42(50-41)39(7,46)14-11-31(19-25)49-42/h20-21,28-29,31-32,34-36,44,46H,1,8-19,22-24H2,2-7H3/b26-20-/t28-,29-,31+,32-,34+,35-,36+,39+,40-,41+,42+/m1/s1
InChI Key TWYUDVVIPSUDIG-YNVLWAGGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H61NO7
Molecular Weight 691.90 g/mol
Exact Mass 691.44480328 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 7.83
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-2-[(1S,4S,7R,9R,10Z,12S,17R,19R,20S,29S,32S)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-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 - 0.8101 81.01%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5700 57.00%
OATP2B1 inhibitior - 0.8584 85.84%
OATP1B1 inhibitior + 0.8563 85.63%
OATP1B3 inhibitior + 0.9280 92.80%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9830 98.30%
P-glycoprotein inhibitior + 0.8066 80.66%
P-glycoprotein substrate + 0.7030 70.30%
CYP3A4 substrate + 0.7295 72.95%
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 + 0.7434 74.34%
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 - 0.9151 91.51%
Skin irritation - 0.6500 65.00%
Skin corrosion - 0.9116 91.16%
Ames mutagenesis - 0.5764 57.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7448 74.48%
Micronuclear - 0.6200 62.00%
Hepatotoxicity + 0.6355 63.55%
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 - 0.7679 76.79%
Acute Oral Toxicity (c) III 0.4852 48.52%
Estrogen receptor binding + 0.7411 74.11%
Androgen receptor binding + 0.7349 73.49%
Thyroid receptor binding + 0.5249 52.49%
Glucocorticoid receptor binding + 0.7274 72.74%
Aromatase binding + 0.6887 68.87%
PPAR gamma + 0.6514 65.14%
Honey bee toxicity - 0.6655 66.55%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6200 62.00%
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 96.61% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.35% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.84% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.14% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.47% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.24% 85.14%
CHEMBL2581 P07339 Cathepsin D 90.93% 98.95%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 89.82% 86.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.30% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 87.93% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.73% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.90% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.47% 96.09%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 86.12% 98.46%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.00% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.43% 95.89%
CHEMBL220 P22303 Acetylcholinesterase 84.79% 94.45%
CHEMBL325 Q13547 Histone deacetylase 1 84.24% 95.92%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.73% 93.04%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.19% 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 163013825
LOTUS LTS0214596
wikiData Q105266224