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[2-Hydroxy-2-[3-hydroxy-4-(10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl] 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 5a711398-c851-4311-a0b5-720bd71312df
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [2-hydroxy-2-[3-hydroxy-4-(10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl] 4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H65NO12/c1-23(2)41-29(8)35(55-37(49)18-17-36(48)45-38-32(46)15-16-33(38)47)22-44(53,57-41)31(10)40(51)30(9)42-34(54-11)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-28(7)43(52)56-42/h12-14,17-18,20-21,23,26-27,29-31,34-35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)
InChI Key MYWSWSFOXLNABZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H65NO12
Molecular Weight 800.00 g/mol
Exact Mass 799.45067651 g/mol
Topological Polar Surface Area (TPSA) 198.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 5.46
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-Hydroxy-2-[3-hydroxy-4-(10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl] 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 - 0.7472 74.72%
Caco-2 - 0.8594 85.94%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5885 58.85%
OATP2B1 inhibitior - 0.5730 57.30%
OATP1B1 inhibitior + 0.8251 82.51%
OATP1B3 inhibitior + 0.9342 93.42%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9072 90.72%
BSEP inhibitior + 0.9166 91.66%
P-glycoprotein inhibitior + 0.7568 75.68%
P-glycoprotein substrate + 0.7960 79.60%
CYP3A4 substrate + 0.7423 74.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8825 88.25%
CYP3A4 inhibition - 0.7977 79.77%
CYP2C9 inhibition - 0.7658 76.58%
CYP2C19 inhibition - 0.7973 79.73%
CYP2D6 inhibition - 0.9296 92.96%
CYP1A2 inhibition - 0.8842 88.42%
CYP2C8 inhibition + 0.7940 79.40%
CYP inhibitory promiscuity - 0.8630 86.30%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6057 60.57%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9083 90.83%
Skin irritation - 0.7437 74.37%
Skin corrosion - 0.9195 91.95%
Ames mutagenesis - 0.5670 56.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6903 69.03%
Micronuclear + 0.6500 65.00%
Hepatotoxicity - 0.5727 57.27%
skin sensitisation - 0.8464 84.64%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.5853 58.53%
Acute Oral Toxicity (c) III 0.5838 58.38%
Estrogen receptor binding + 0.7981 79.81%
Androgen receptor binding + 0.6764 67.64%
Thyroid receptor binding + 0.5552 55.52%
Glucocorticoid receptor binding + 0.7961 79.61%
Aromatase binding + 0.6095 60.95%
PPAR gamma + 0.7685 76.85%
Honey bee toxicity - 0.6090 60.90%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity - 0.4021 40.21%

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 99.53% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.40% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.96% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.18% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.66% 96.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 94.16% 94.80%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 92.64% 95.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.87% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.16% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.85% 91.07%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.70% 97.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.17% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 87.29% 91.19%
CHEMBL2535 P11166 Glucose transporter 86.88% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.36% 86.33%
CHEMBL5028 O14672 ADAM10 84.34% 97.50%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.33% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.21% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.13% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.66% 95.89%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 82.21% 88.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.01% 94.00%
CHEMBL2581 P07339 Cathepsin D 81.32% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.80% 97.09%

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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There are no matching plants.

Cross-Links

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PubChem 72672541
LOTUS LTS0003000
wikiData Q104172187