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Manauealide B

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 623aaf2e-3615-471e-aed1-603683d3768e
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1S,3R,4S,5S,9R,13S,14R)-3-[(2S,5S)-5-(4-bromo-3-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione
SMILES (Canonical) CC1CC(C23CC(C(C(O2)C(C)CCC(C4=CC(=C(C=C4)Br)O)OC)C)OC(=O)CC(OC(=O)CC1(O3)O)C(C)O)(C)C
SMILES (Isomeric) C[C@@H]1CC([C@@]23C[C@@H]([C@@H]([C@H](O2)[C@@H](C)CC[C@@H](C4=CC(=C(C=C4)Br)O)OC)C)OC(=O)C[C@@H](OC(=O)C[C@@]1(O3)O)[C@@H](C)O)(C)C
InChI InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)21-9-10-22(33)23(35)12-21)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24-,25+,26-,29+,31-,32-/m0/s1
InChI Key YTEIBWLHCKUPNQ-BEDNPZBZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H47BrO10
Molecular Weight 671.60 g/mol
Exact Mass 670.23526 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 5.15
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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DTXSID101334019
(1S,3R,4S,5S,9R,13S,14R)-3-[(2S,5S)-5-(4-Bromo-3-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione

2D Structure

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2D Structure of Manauealide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9588 95.88%
Caco-2 - 0.8261 82.61%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6671 66.71%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8550 85.50%
OATP1B3 inhibitior - 0.2236 22.36%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9085 90.85%
P-glycoprotein inhibitior + 0.7268 72.68%
P-glycoprotein substrate + 0.7138 71.38%
CYP3A4 substrate + 0.7059 70.59%
CYP2C9 substrate - 0.8066 80.66%
CYP2D6 substrate - 0.8542 85.42%
CYP3A4 inhibition - 0.8400 84.00%
CYP2C9 inhibition - 0.7765 77.65%
CYP2C19 inhibition - 0.8667 86.67%
CYP2D6 inhibition - 0.9195 91.95%
CYP1A2 inhibition - 0.7152 71.52%
CYP2C8 inhibition + 0.6154 61.54%
CYP inhibitory promiscuity - 0.9181 91.81%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8683 86.83%
Carcinogenicity (trinary) Non-required 0.5042 50.42%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9264 92.64%
Skin irritation - 0.7343 73.43%
Skin corrosion - 0.9370 93.70%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6438 64.38%
Micronuclear - 0.8000 80.00%
Hepatotoxicity + 0.5293 52.93%
skin sensitisation - 0.8858 88.58%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.8318 83.18%
Acute Oral Toxicity (c) III 0.4394 43.94%
Estrogen receptor binding + 0.7702 77.02%
Androgen receptor binding + 0.6985 69.85%
Thyroid receptor binding + 0.5476 54.76%
Glucocorticoid receptor binding + 0.7827 78.27%
Aromatase binding + 0.7398 73.98%
PPAR gamma + 0.7662 76.62%
Honey bee toxicity - 0.7161 71.61%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9932 99.32%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.79% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.52% 98.95%
CHEMBL240 Q12809 HERG 97.23% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.85% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.35% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 95.43% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.85% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.72% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.23% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.99% 93.40%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 89.58% 100.00%
CHEMBL4208 P20618 Proteasome component C5 89.47% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.01% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.62% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.09% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.13% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.84% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.76% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.62% 99.17%
CHEMBL1929 P47989 Xanthine dehydrogenase 84.70% 96.12%
CHEMBL1907 P15144 Aminopeptidase N 84.63% 93.31%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.46% 89.67%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.20% 93.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.46% 100.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.42% 96.37%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.02% 92.88%

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.
Cinnamomum camphora

Cross-Links

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PubChem 21672113
NPASS NPC121260
LOTUS LTS0066356
wikiData Q104246302