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[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z,26E)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[[(4-methylpiperazin-1-yl)amino]methylidene]-6,23,27-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate

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 96f19a54-be25-4a59-8ac7-806ff19ce7f0
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z,26E)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[[(4-methylpiperazin-1-yl)amino]methylidene]-6,23,27-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,28-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
InChI Key FZYOVNIOYYPUPY-ZTWDQPHTSA-N
Popularity 16 references in papers

Physical and Chemical Properties

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Molecular Formula C43H58N4O12
Molecular Weight 822.90 g/mol
Exact Mass 822.40512330 g/mol
Topological Polar Surface Area (TPSA) 217.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 3.43
H-Bond Acceptor 15
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z,26E)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[[(4-methylpiperazin-1-yl)amino]methylidene]-6,23,27-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7969 79.69%
Caco-2 - 0.8533 85.33%
Blood Brain Barrier - 1.0000 100.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.4659 46.59%
OATP2B1 inhibitior - 0.6037 60.37%
OATP1B1 inhibitior + 0.7150 71.50%
OATP1B3 inhibitior + 0.8497 84.97%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9657 96.57%
P-glycoprotein inhibitior + 0.7183 71.83%
P-glycoprotein substrate + 0.8683 86.83%
CYP3A4 substrate + 0.7345 73.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8711 87.11%
CYP3A4 inhibition - 0.8719 87.19%
CYP2C9 inhibition - 0.9070 90.70%
CYP2C19 inhibition - 0.9026 90.26%
CYP2D6 inhibition - 0.9230 92.30%
CYP1A2 inhibition - 0.9046 90.46%
CYP2C8 inhibition + 0.7188 71.88%
CYP inhibitory promiscuity - 0.9080 90.80%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5419 54.19%
Eye corrosion - 0.9821 98.21%
Eye irritation - 0.9110 91.10%
Skin irritation - 0.6450 64.50%
Skin corrosion - 0.9228 92.28%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6656 66.56%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.9177 91.77%
skin sensitisation - 0.8357 83.57%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.8888 88.88%
Acute Oral Toxicity (c) III 0.6698 66.98%
Estrogen receptor binding + 0.8634 86.34%
Androgen receptor binding + 0.7845 78.45%
Thyroid receptor binding - 0.6705 67.05%
Glucocorticoid receptor binding + 0.7938 79.38%
Aromatase binding + 0.6704 67.04%
PPAR gamma + 0.8369 83.69%
Honey bee toxicity - 0.6448 64.48%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9772 97.72%

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 99.23% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.74% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.19% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.29% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.70% 96.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 95.54% 91.03%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.24% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.12% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.99% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 92.86% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.73% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.42% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 92.30% 91.07%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.30% 93.03%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.70% 93.40%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.60% 96.47%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.16% 95.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.97% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.43% 95.89%
CHEMBL325 Q13547 Histone deacetylase 1 84.96% 95.92%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.78% 96.77%
CHEMBL3038469 P24941 CDK2/Cyclin A 83.88% 91.38%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.26% 80.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.67% 86.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.46% 97.28%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.21% 100.00%

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 5381226
LOTUS LTS0047326
wikiData Q422652