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(2S)-N-[(2E,4E)-5-[(3S,4E,6E,8R,11E,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide

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 39023cbb-be98-492a-9733-df7194dc5c67
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (2S)-N-[(2E,4E)-5-[(3S,4E,6E,8R,11E,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H60N2O7/c1-29-14-12-18-36(48-8)17-11-10-16-33(5)39(34(6)23-22-32(4)26-42-40(46)38(27-44)43-28-45)50-41(47)35(7)24-30(2)20-21-31(3)25-37(49-9)19-13-15-29/h10-11,13-17,20-25,28,30,33,36-39,44H,12,18-19,26-27H2,1-9H3,(H,42,46)(H,43,45)/b15-13+,16-10+,17-11+,21-20+,29-14+,31-25+,32-22+,34-23+,35-24+/t30-,33+,36+,37+,38+,39?/m1/s1
InChI Key YVOFDUHVTLZRBY-BAGQDGEZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H60N2O7
Molecular Weight 692.90 g/mol
Exact Mass 692.44005226 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 7.20
Atomic LogP (AlogP) 6.56
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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NSC727699

2D Structure

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2D Structure of (2S)-N-[(2E,4E)-5-[(3S,4E,6E,8R,11E,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6056 60.56%
Caco-2 - 0.8232 82.32%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7246 72.46%
OATP2B1 inhibitior + 0.7225 72.25%
OATP1B1 inhibitior + 0.8071 80.71%
OATP1B3 inhibitior + 0.9166 91.66%
MATE1 inhibitior - 0.8412 84.12%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9914 99.14%
P-glycoprotein inhibitior + 0.8341 83.41%
P-glycoprotein substrate + 0.7489 74.89%
CYP3A4 substrate + 0.7101 71.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8927 89.27%
CYP3A4 inhibition - 0.8800 88.00%
CYP2C9 inhibition - 0.9119 91.19%
CYP2C19 inhibition - 0.9195 91.95%
CYP2D6 inhibition - 0.9089 90.89%
CYP1A2 inhibition - 0.8876 88.76%
CYP2C8 inhibition + 0.7012 70.12%
CYP inhibitory promiscuity - 0.9748 97.48%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6033 60.33%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.9277 92.77%
Skin irritation - 0.7784 77.84%
Skin corrosion - 0.9405 94.05%
Ames mutagenesis - 0.5424 54.24%
Human Ether-a-go-go-Related Gene inhibition + 0.8162 81.62%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.5472 54.72%
skin sensitisation - 0.8668 86.68%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.6909 69.09%
Acute Oral Toxicity (c) III 0.6247 62.47%
Estrogen receptor binding + 0.8050 80.50%
Androgen receptor binding + 0.5942 59.42%
Thyroid receptor binding + 0.6072 60.72%
Glucocorticoid receptor binding + 0.7892 78.92%
Aromatase binding + 0.5408 54.08%
PPAR gamma + 0.7734 77.34%
Honey bee toxicity - 0.7408 74.08%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity - 0.6595 65.95%

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
CHEMBL2581 P07339 Cathepsin D 98.07% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.78% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.62% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.02% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.80% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 90.21% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.11% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.99% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 87.98% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.05% 91.07%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.61% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.33% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.67% 99.23%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.64% 94.80%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.91% 96.47%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.34% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.45% 97.09%
CHEMBL5028 O14672 ADAM10 83.39% 97.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.89% 96.77%
CHEMBL4015 P41597 C-C chemokine receptor type 2 81.18% 98.57%

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 24203378
LOTUS LTS0025974
wikiData Q105365699