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Micromonospolide 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 e61ae9db-b864-4040-8cbc-7c365ae1811c
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (3E,5Z,7R,8S,9S,11Z,13Z,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILES (Canonical) CC=CC=CC1C(C(CC(O1)(C(C)C(C(C)C2C(C=CC=C(CC(C(C(C=C(C=C(C(=O)O2)OC)C)C)O)C)C)OC)O)O)O)C
SMILES (Isomeric) C/C=C/C=C/[C@@H]1[C@H]([C@@H](C[C@@](O1)([C@@H](C)[C@@H]([C@H](C)[C@@H]2[C@H](/C=C\C=C(/C[C@@H]([C@@H]([C@@H](/C=C(\C=C(/C(=O)O2)\OC)/C)C)O)C)\C)OC)O)O)O)C
InChI InChI=1S/C37H58O9/c1-11-12-13-16-30-26(6)29(38)21-37(42,46-30)28(8)34(40)27(7)35-31(43-9)17-14-15-22(2)18-24(4)33(39)25(5)19-23(3)20-32(44-10)36(41)45-35/h11-17,19-20,24-31,33-35,38-40,42H,18,21H2,1-10H3/b12-11+,16-13+,17-14-,22-15-,23-19-,32-20+/t24-,25+,26-,27-,28-,29+,30+,31-,33-,34+,35+,37+/m0/s1
InChI Key ILQQSAMELBORTI-AMZCWPHDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H58O9
Molecular Weight 646.80 g/mol
Exact Mass 646.40808342 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 6.20
Atomic LogP (AlogP) 5.17
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Micromonospolide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6472 64.72%
Caco-2 - 0.8368 83.68%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5409 54.09%
OATP2B1 inhibitior - 0.8490 84.90%
OATP1B1 inhibitior + 0.8356 83.56%
OATP1B3 inhibitior + 0.9304 93.04%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9082 90.82%
P-glycoprotein inhibitior + 0.7615 76.15%
P-glycoprotein substrate + 0.7416 74.16%
CYP3A4 substrate + 0.7067 70.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8697 86.97%
CYP3A4 inhibition - 0.9286 92.86%
CYP2C9 inhibition - 0.9083 90.83%
CYP2C19 inhibition - 0.8377 83.77%
CYP2D6 inhibition - 0.9211 92.11%
CYP1A2 inhibition - 0.9297 92.97%
CYP2C8 inhibition + 0.7147 71.47%
CYP inhibitory promiscuity - 0.9388 93.88%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9428 94.28%
Carcinogenicity (trinary) Non-required 0.6017 60.17%
Eye corrosion - 0.9826 98.26%
Eye irritation - 0.9233 92.33%
Skin irritation - 0.6364 63.64%
Skin corrosion - 0.9380 93.80%
Ames mutagenesis + 0.5130 51.30%
Human Ether-a-go-go-Related Gene inhibition + 0.7379 73.79%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5435 54.35%
skin sensitisation - 0.8093 80.93%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.6779 67.79%
Acute Oral Toxicity (c) III 0.5285 52.85%
Estrogen receptor binding + 0.7563 75.63%
Androgen receptor binding + 0.5663 56.63%
Thyroid receptor binding + 0.5694 56.94%
Glucocorticoid receptor binding + 0.7135 71.35%
Aromatase binding + 0.5336 53.36%
PPAR gamma + 0.6788 67.88%
Honey bee toxicity - 0.6327 63.27%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity - 0.3666 36.66%

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 99.71% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.44% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.64% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.08% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.65% 96.09%
CHEMBL1902 P62942 FK506-binding protein 1A 89.21% 97.05%
CHEMBL2535 P11166 Glucose transporter 88.87% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.86% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.62% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.34% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.89% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.33% 91.07%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.85% 93.56%
CHEMBL2581 P07339 Cathepsin D 86.84% 98.95%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 86.45% 83.57%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.13% 97.14%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.34% 97.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.85% 93.40%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.56% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.37% 95.89%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.36% 94.80%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.31% 93.03%
CHEMBL1871 P10275 Androgen Receptor 82.61% 96.43%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.31% 96.61%
CHEMBL3401 O75469 Pregnane X receptor 81.01% 94.73%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.93% 96.77%

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 139584658
LOTUS LTS0089039
wikiData Q77373366