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[1-[4-[18-hydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl]-3-methylbutyl] N-methylcarbamate

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 0f2131d8-8853-44d1-98e7-e14c366fa001
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [1-[4-[18-hydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl]-3-methylbutyl] N-methylcarbamate
SMILES (Canonical) CC1C=CC=C(C(C(C(C=CC(=CC(=CC(C(C=C(CC=C(C(=O)OC1C2=CSC(=N2)C(CC(C)C)OC(=O)NC)C)C)O)C)C)C)OC3C(C(C(C(O3)CO)O)O)O)C)OC)C
SMILES (Isomeric) CC1C=CC=C(C(C(C(C=CC(=CC(=CC(C(C=C(CC=C(C(=O)OC1C2=CSC(=N2)C(CC(C)C)OC(=O)NC)C)C)O)C)C)C)OC3C(C(C(C(O3)CO)O)O)O)C)OC)C
InChI InChI=1S/C48H72N2O12S/c1-26(2)20-38(61-48(57)49-11)45-50-35(25-63-45)44-31(7)15-13-14-30(6)43(58-12)34(10)37(59-47-42(55)41(54)40(53)39(24-51)60-47)19-17-27(3)21-29(5)22-33(9)36(52)23-28(4)16-18-32(8)46(56)62-44/h13-15,17-19,21-23,25-26,31,33-34,36-44,47,51-55H,16,20,24H2,1-12H3,(H,49,57)
InChI Key JOMXBNJRLRZHRP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H72N2O12S
Molecular Weight 901.20 g/mol
Exact Mass 900.48059691 g/mol
Topological Polar Surface Area (TPSA) 235.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 6.89
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1-[4-[18-hydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl]-3-methylbutyl] N-methylcarbamate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6051 60.51%
Caco-2 - 0.8664 86.64%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5211 52.11%
OATP2B1 inhibitior - 0.5751 57.51%
OATP1B1 inhibitior + 0.7989 79.89%
OATP1B3 inhibitior + 0.9308 93.08%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9799 97.99%
P-glycoprotein inhibitior + 0.7444 74.44%
P-glycoprotein substrate + 0.7931 79.31%
CYP3A4 substrate + 0.7410 74.10%
CYP2C9 substrate - 0.6034 60.34%
CYP2D6 substrate - 0.8763 87.63%
CYP3A4 inhibition - 0.7681 76.81%
CYP2C9 inhibition - 0.6976 69.76%
CYP2C19 inhibition - 0.6407 64.07%
CYP2D6 inhibition - 0.8717 87.17%
CYP1A2 inhibition - 0.6884 68.84%
CYP2C8 inhibition + 0.7951 79.51%
CYP inhibitory promiscuity - 0.6831 68.31%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5965 59.65%
Eye corrosion - 0.9840 98.40%
Eye irritation - 0.9082 90.82%
Skin irritation - 0.7722 77.22%
Skin corrosion - 0.9264 92.64%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7868 78.68%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5490 54.90%
skin sensitisation - 0.8322 83.22%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6465 64.65%
Acute Oral Toxicity (c) III 0.5600 56.00%
Estrogen receptor binding + 0.8091 80.91%
Androgen receptor binding + 0.7037 70.37%
Thyroid receptor binding + 0.6330 63.30%
Glucocorticoid receptor binding + 0.7540 75.40%
Aromatase binding + 0.5444 54.44%
PPAR gamma + 0.7864 78.64%
Honey bee toxicity - 0.5805 58.05%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9221 92.21%

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 98.38% 85.14%
CHEMBL2581 P07339 Cathepsin D 97.51% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.32% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.36% 96.09%
CHEMBL2243 O00519 Anandamide amidohydrolase 95.96% 97.53%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.33% 99.23%
CHEMBL4040 P28482 MAP kinase ERK2 95.11% 83.82%
CHEMBL220 P22303 Acetylcholinesterase 93.47% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.71% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.08% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 89.65% 94.73%
CHEMBL5028 O14672 ADAM10 89.27% 97.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.86% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.33% 93.56%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 88.11% 92.29%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.04% 97.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.89% 95.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.52% 96.90%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.98% 98.05%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.06% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.49% 94.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.50% 97.36%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.25% 96.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.06% 96.47%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 80.98% 85.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.48% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.15% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.06% 91.07%

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 76021474
LOTUS LTS0106754
wikiData Q104169731