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[3,9-dihydroxy-10-[(4Z,6Z,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2,4,8-trimethyl-7-oxoundecan-5-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate

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 bef82128-b106-4132-b410-a8482a579e1e
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [3,9-dihydroxy-10-[(4Z,6Z,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2,4,8-trimethyl-7-oxoundecan-5-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H65NO13/c1-23(2)40(51)29(8)35(57-38(50)18-17-37(49)45-39-31(46)15-16-32(39)47)22-33(48)28(7)42(53)30(9)43-34(55-10)14-12-13-24(3)19-26(5)41(52)27(6)20-25(4)21-36(56-11)44(54)58-43/h12-14,17-18,20-21,23,26-30,34-35,40-43,46,51-53H,15-16,19,22H2,1-11H3,(H,45,49)/b14-12-,18-17+,24-13-,25-20-,36-21+
InChI Key RPBALHQFWPCWRG-ORDILWCSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H65NO13
Molecular Weight 816.00 g/mol
Exact Mass 815.44559113 g/mol
Topological Polar Surface Area (TPSA) 215.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.89
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,9-dihydroxy-10-[(4Z,6Z,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2,4,8-trimethyl-7-oxoundecan-5-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6251 62.51%
Caco-2 - 0.8602 86.02%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5619 56.19%
OATP2B1 inhibitior - 0.5700 57.00%
OATP1B1 inhibitior + 0.8288 82.88%
OATP1B3 inhibitior + 0.9236 92.36%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8572 85.72%
BSEP inhibitior + 0.9348 93.48%
P-glycoprotein inhibitior + 0.7554 75.54%
P-glycoprotein substrate + 0.7876 78.76%
CYP3A4 substrate + 0.7206 72.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8856 88.56%
CYP3A4 inhibition - 0.7122 71.22%
CYP2C9 inhibition - 0.7486 74.86%
CYP2C19 inhibition - 0.7938 79.38%
CYP2D6 inhibition - 0.9109 91.09%
CYP1A2 inhibition - 0.8221 82.21%
CYP2C8 inhibition + 0.8091 80.91%
CYP inhibitory promiscuity - 0.8771 87.71%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6260 62.60%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9082 90.82%
Skin irritation - 0.7568 75.68%
Skin corrosion - 0.9317 93.17%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6706 67.06%
Micronuclear + 0.6200 62.00%
Hepatotoxicity + 0.5324 53.24%
skin sensitisation - 0.8641 86.41%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.4496 44.96%
Acute Oral Toxicity (c) III 0.5773 57.73%
Estrogen receptor binding + 0.7911 79.11%
Androgen receptor binding + 0.6452 64.52%
Thyroid receptor binding + 0.5638 56.38%
Glucocorticoid receptor binding + 0.8023 80.23%
Aromatase binding + 0.6049 60.49%
PPAR gamma + 0.7825 78.25%
Honey bee toxicity - 0.6067 60.67%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.6937 69.37%

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 99.50% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.23% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.89% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.86% 95.56%
CHEMBL2581 P07339 Cathepsin D 93.41% 98.95%
CHEMBL2535 P11166 Glucose transporter 92.81% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.51% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.36% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.57% 99.23%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.58% 94.80%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.82% 91.07%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.11% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.10% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.59% 99.17%
CHEMBL5028 O14672 ADAM10 84.93% 97.50%
CHEMBL3401 O75469 Pregnane X receptor 84.54% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.80% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.35% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.29% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.12% 96.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.66% 97.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.24% 95.71%
CHEMBL3776 Q14790 Caspase-8 81.13% 97.06%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 80.96% 88.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.70% 89.34%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.70% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.60% 94.33%

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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Cross-Links

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PubChem 101982290
LOTUS LTS0144354
wikiData Q105242586