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Neomangicol A

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 34ae2459-70f6-47ce-a462-633b148dc279
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
IUPAC Name (2S,3S,4S)-5-[(1S,2S,3R,4S,6R,9S,12E)-12-(chloromethylidene)-4-hydroxy-3,6,9-trimethyl-3-tetracyclo[6.6.1.02,6.011,15]pentadeca-7,11(15)-dienyl]-2-methylpentane-1,2,3,4-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H37ClO5/c1-13-7-16-14(11-26)5-6-15-20(16)17(13)8-23(2)10-19(29)24(3,21(15)23)9-18(28)22(30)25(4,31)12-27/h8,11,13,15,18-19,21-22,27-31H,5-7,9-10,12H2,1-4H3/b14-11+/t13-,15+,18-,19-,21-,22-,23-,24-,25-/m0/s1
InChI Key HHVGBLVBIJTWJG-SXVQFVPVSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C25H37ClO5
Molecular Weight 453.00 g/mol
Exact Mass 452.2329520 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 3.04
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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(2S,3S,4S)-5-[(1S,2S,3R,4S,6R,9S,12E)-12-(chloromethylidene)-4-hydroxy-3,6,9-trimethyl-3-tetracyclo[6.6.1.02,6.011,15]pentadeca-7,11(15)-dienyl]-2-methylpentane-1,2,3,4-tetrol
(2S,3S,4S)-5-((1S,2S,3R,4S,6R,9S,12E)-12-(chloromethylidene)-4-hydroxy-3,6,9-trimethyl-3-tetracyclo(6.6.1.02,6.011,15)pentadeca-7,11(15)-dienyl)-2-methylpentane-1,2,3,4-tetrol
RefChem:165295
CHEBI:203471

2D Structure

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2D Structure of Neomangicol A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9786 97.86%
Caco-2 - 0.5997 59.97%
Blood Brain Barrier + 0.8149 81.49%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6329 63.29%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8645 86.45%
OATP1B3 inhibitior + 0.8648 86.48%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6150 61.50%
BSEP inhibitior + 0.7184 71.84%
P-glycoprotein inhibitior - 0.7548 75.48%
P-glycoprotein substrate + 0.5443 54.43%
CYP3A4 substrate + 0.6719 67.19%
CYP2C9 substrate - 0.7905 79.05%
CYP2D6 substrate - 0.8138 81.38%
CYP3A4 inhibition - 0.8787 87.87%
CYP2C9 inhibition - 0.8880 88.80%
CYP2C19 inhibition - 0.8534 85.34%
CYP2D6 inhibition - 0.9246 92.46%
CYP1A2 inhibition - 0.8922 89.22%
CYP2C8 inhibition + 0.5658 56.58%
CYP inhibitory promiscuity - 0.9050 90.50%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.7100 71.00%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9845 98.45%
Skin irritation + 0.5100 51.00%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7544 75.44%
Micronuclear - 0.9100 91.00%
Hepatotoxicity + 0.5427 54.27%
skin sensitisation - 0.8924 89.24%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7126 71.26%
Acute Oral Toxicity (c) III 0.7000 70.00%
Estrogen receptor binding + 0.8734 87.34%
Androgen receptor binding + 0.7189 71.89%
Thyroid receptor binding + 0.7039 70.39%
Glucocorticoid receptor binding + 0.8435 84.35%
Aromatase binding + 0.6555 65.55%
PPAR gamma + 0.5324 53.24%
Honey bee toxicity - 0.7425 74.25%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9736 97.36%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.84% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.59% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.82% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.15% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.05% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.70% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.60% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 88.37% 95.93%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.39% 92.88%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.38% 91.24%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.61% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.10% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.99% 98.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.98% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.32% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.30% 89.34%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.17% 97.29%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.96% 91.03%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.78% 96.90%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.53% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.19% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.08% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.02% 93.56%

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 11744620
LOTUS LTS0058979
wikiData Q77377950