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2-[(10Z)-9,32-dihydroxy-6,10,13,20,32-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 f623bac9-c4f9-42e1-97e5-c79b81d49242
Taxonomy Organoheterocyclic compounds > Azepines
IUPAC Name 2-[(10Z)-9,32-dihydroxy-6,10,13,20,32-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) CC1CCC23CCC(=C(C2C=C(C(CC4C(CC5(O4)CCC6(O5)C(CCC(O6)CC(=C)CCCC3=NC1)(C)O)C)O)C)C)C7C=C(C(=O)O7)C
SMILES (Isomeric) CC1CCC23CCC(=C(C2/C=C(\C(CC4C(CC5(O4)CCC6(O5)C(CCC(O6)CC(=C)CCCC3=NC1)(C)O)C)O)/C)C)C7C=C(C(=O)O7)C
InChI InChI=1S/C42H61NO7/c1-25-9-8-10-37-40(15-11-26(2)24-43-37)16-13-32(36-21-28(4)38(45)47-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(49-35)17-18-42(50-41)39(7,46)14-12-31(19-25)48-42/h20-21,26,29,31,33-36,44,46H,1,8-19,22-24H2,2-7H3/b27-20-
InChI Key NLUTVFJROHNTFD-OOAXWGSJSA-N
Popularity 3 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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2-[(10E)-9,32-dihydroxy-6,10,13,20,32-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-uran-5-one

2D Structure

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2D Structure of 2-[(10Z)-9,32-dihydroxy-6,10,13,20,32-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 - 0.8091 80.91%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5700 57.00%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.8456 84.56%
OATP1B3 inhibitior + 0.9280 92.80%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9821 98.21%
P-glycoprotein inhibitior + 0.8064 80.64%
P-glycoprotein substrate + 0.7087 70.87%
CYP3A4 substrate + 0.7365 73.65%
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 + 0.7685 76.85%
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 - 0.9158 91.58%
Skin irritation - 0.6500 65.00%
Skin corrosion - 0.9116 91.16%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7334 73.34%
Micronuclear - 0.6200 62.00%
Hepatotoxicity + 0.5855 58.55%
skin sensitisation - 0.7995 79.95%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.4707 47.07%
Acute Oral Toxicity (c) III 0.4852 48.52%
Estrogen receptor binding + 0.7451 74.51%
Androgen receptor binding + 0.7370 73.70%
Thyroid receptor binding + 0.5226 52.26%
Glucocorticoid receptor binding + 0.7052 70.52%
Aromatase binding + 0.6824 68.24%
PPAR gamma + 0.6505 65.05%
Honey bee toxicity - 0.6791 67.91%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6300 63.00%
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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.49% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.40% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.34% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.80% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.22% 91.11%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 92.50% 86.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.01% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.22% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.93% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.14% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.71% 94.00%
CHEMBL325 Q13547 Histone deacetylase 1 87.93% 95.92%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.83% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.75% 93.04%
CHEMBL2581 P07339 Cathepsin D 85.48% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.42% 89.00%
CHEMBL1902 P62942 FK506-binding protein 1A 84.58% 97.05%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.80% 95.50%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 81.16% 98.46%
CHEMBL1937 Q92769 Histone deacetylase 2 80.82% 94.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.44% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.40% 94.45%

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 101136677
LOTUS LTS0019628
wikiData Q105181579