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(3R,5S)-5-[(1R,4S,6R,7S,9R,10E,12R,17R,19R,20S,29S,32S)-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]-3-methyloxolan-2-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 d762f403-9807-4aa2-8791-2302ffd8e43f
Taxonomy Organoheterocyclic compounds > Azepines
IUPAC Name (3R,5S)-5-[(1R,4S,6R,7S,9R,10E,12R,17R,19R,20S,29S,32S)-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]-3-methyloxolan-2-one
SMILES (Canonical) CC1CC(OC1=O)C2=C(C3C=C(C(CC4C(CC5(O4)CCC6(O5)C(CCC(O6)CC(=C)CCCC7=NCC(C(CC37CC2)C)C)(C)O)C)O)C)C
SMILES (Isomeric) C[C@@H]1C[C@H](OC1=O)C2=C([C@H]3/C=C(/[C@@H](C[C@H]4[C@@H](C[C@]5(O4)CC[C@@]6(O5)[C@@](CC[C@H](O6)CC(=C)CCCC7=NC[C@H]([C@@H](C[C@]37CC2)C)C)(C)O)C)O)\C)C
InChI InChI=1S/C43H65NO7/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/h19,27-30,32,34-37,45,47H,1,9-18,20-24H2,2-8H3/b26-19+/t27-,28-,29-,30-,32+,34-,35-,36+,37+,40+,41-,42+,43-/m1/s1
InChI Key DCBUZOVCNASVLD-UFEHTTNFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H65NO7
Molecular Weight 708.00 g/mol
Exact Mass 707.47610341 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 8.15
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 (3R,5S)-5-[(1R,4S,6R,7S,9R,10E,12R,17R,19R,20S,29S,32S)-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]-3-methyloxolan-2-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 - 0.8189 81.89%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5700 57.00%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8545 85.45%
OATP1B3 inhibitior + 0.9280 92.80%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9621 96.21%
P-glycoprotein inhibitior + 0.7963 79.63%
P-glycoprotein substrate + 0.7376 73.76%
CYP3A4 substrate + 0.7380 73.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8664 86.64%
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 + 0.7543 75.43%
CYP inhibitory promiscuity - 0.9654 96.54%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5158 51.58%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9146 91.46%
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 + 0.6556 65.56%
Micronuclear - 0.6200 62.00%
Hepatotoxicity + 0.6980 69.80%
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 - 0.7464 74.64%
Acute Oral Toxicity (c) III 0.4852 48.52%
Estrogen receptor binding + 0.6806 68.06%
Androgen receptor binding + 0.7396 73.96%
Thyroid receptor binding - 0.5359 53.59%
Glucocorticoid receptor binding + 0.7007 70.07%
Aromatase binding + 0.6779 67.79%
PPAR gamma + 0.6565 65.65%
Honey bee toxicity - 0.6679 66.79%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6500 65.00%
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
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 95.85% 86.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.60% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.18% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.89% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.85% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.16% 94.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.03% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.83% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.06% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.00% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.70% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.15% 94.45%
CHEMBL2581 P07339 Cathepsin D 88.13% 98.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.09% 93.04%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.18% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.11% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.50% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 84.43% 97.05%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 83.41% 98.46%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.30% 96.90%
CHEMBL1937 Q92769 Histone deacetylase 2 82.09% 94.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.16% 90.71%

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 162927161
LOTUS LTS0246464
wikiData Q104975177