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(2S)-2-[(1R,4R,7R,9R,10E,12R,17R,19R,20R,29R,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]-3-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 e96cb964-5038-4be6-b787-7839db88dd01
Taxonomy Organoheterocyclic compounds > Azepines
IUPAC Name (2S)-2-[(1R,4R,7R,9R,10E,12R,17R,19R,20R,29R,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]-3-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(=CC(=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(=CC(=O)O7)C
InChI InChI=1S/C42H61NO7/c1-25-9-8-10-36-40(23-28(4)29(5)24-43-36)15-13-33(38-27(3)21-37(45)47-38)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/h20-21,28-29,31-32,34-35,38,44,46H,1,8-19,22-24H2,2-7H3/b26-20+/t28-,29+,31-,32-,34-,35-,38+,39+,40-,41-,42-/m1/s1
InChI Key VSLPPZCRXLRSFQ-DFRCJONJSA-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 4.10
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-[(1R,4R,7R,9R,10E,12R,17R,19R,20R,29R,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]-3-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 - 0.8041 80.41%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5700 57.00%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.8573 85.73%
OATP1B3 inhibitior + 0.9280 92.80%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9864 98.64%
P-glycoprotein inhibitior + 0.8014 80.14%
P-glycoprotein substrate + 0.7062 70.62%
CYP3A4 substrate + 0.7316 73.16%
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 + 0.7357 73.57%
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 - 0.9197 91.97%
Skin irritation - 0.6500 65.00%
Skin corrosion - 0.9116 91.16%
Ames mutagenesis - 0.5864 58.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7396 73.96%
Micronuclear - 0.6200 62.00%
Hepatotoxicity + 0.6230 62.30%
skin sensitisation - 0.7995 79.95%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8859 88.59%
Acute Oral Toxicity (c) III 0.4852 48.52%
Estrogen receptor binding + 0.7533 75.33%
Androgen receptor binding + 0.7402 74.02%
Thyroid receptor binding + 0.5155 51.55%
Glucocorticoid receptor binding + 0.7356 73.56%
Aromatase binding + 0.6945 69.45%
PPAR gamma + 0.6593 65.93%
Honey bee toxicity - 0.6856 68.56%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6100 61.00%
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 96.60% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.20% 90.08%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 94.80% 86.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.68% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.44% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.24% 85.14%
CHEMBL2581 P07339 Cathepsin D 90.76% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.04% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.44% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.29% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.85% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.80% 96.09%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 86.32% 98.46%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.96% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.56% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.28% 93.04%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.96% 92.94%
CHEMBL5805 Q9NR97 Toll-like receptor 8 83.57% 96.25%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.82% 96.90%
CHEMBL1871 P10275 Androgen Receptor 82.18% 96.43%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.85% 82.38%

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 163033426
LOTUS LTS0200174
wikiData Q105292309