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Mancinellin

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 dc88d839-7fa6-49b1-a6c7-6666903bafbb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
IUPAC Name [(1R,2S,4R,5S,6S,10S,11R,12R,14S,16R)-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] (2E,4E,6E)-hexadeca-2,4,6-trienoate
SMILES (Canonical) CCCCCCCCCC=CC=CC=CC(=O)OC12CC(C3(C4C=C(C(=O)C4(C(C5(C(C3C1C2(C)C)O5)CO)O)O)C)O)C
SMILES (Isomeric) CCCCCCCCC/C=C/C=C/C=C/C(=O)O[C@@]12C[C@H]([C@@]3([C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]([C@H]3[C@@H]1C2(C)C)O5)CO)O)O)C)O)C
InChI InChI=1S/C36H52O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(38)43-34-21-24(3)35(41)25-20-23(2)29(39)36(25,42)31(40)33(22-37)30(44-33)27(35)28(34)32(34,4)5/h14-20,24-25,27-28,30-31,37,40-42H,6-13,21-22H2,1-5H3/b15-14+,17-16+,19-18+/t24-,25+,27-,28-,30+,31-,33+,34+,35+,36-/m1/s1
InChI Key NEZVVESVXBEHTR-YYHKZOSKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H52O8
Molecular Weight 612.80 g/mol
Exact Mass 612.36621861 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 4.50
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 13

Synonyms

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57672-76-1
CHEBI:6679
[(1R,2S,4R,5S,6S,10S,11R,12R,14S,16R)-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] (2E,4E,6E)-hexadeca-2,4,6-trienoate
CHEMBL502052
C09127
DTXSID60415111
Q27107296

2D Structure

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2D Structure of Mancinellin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9259 92.59%
Caco-2 - 0.8286 82.86%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7895 78.95%
OATP2B1 inhibitior - 0.8601 86.01%
OATP1B1 inhibitior + 0.8039 80.39%
OATP1B3 inhibitior + 0.9125 91.25%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5276 52.76%
BSEP inhibitior + 0.9494 94.94%
P-glycoprotein inhibitior + 0.7564 75.64%
P-glycoprotein substrate + 0.5829 58.29%
CYP3A4 substrate + 0.7153 71.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9002 90.02%
CYP3A4 inhibition - 0.6157 61.57%
CYP2C9 inhibition + 0.7182 71.82%
CYP2C19 inhibition - 0.7760 77.60%
CYP2D6 inhibition - 0.9212 92.12%
CYP1A2 inhibition - 0.7303 73.03%
CYP2C8 inhibition + 0.6629 66.29%
CYP inhibitory promiscuity - 0.8377 83.77%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6809 68.09%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9193 91.93%
Skin irritation - 0.6121 61.21%
Skin corrosion - 0.9382 93.82%
Ames mutagenesis - 0.6754 67.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7734 77.34%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.5222 52.22%
skin sensitisation - 0.8643 86.43%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity + 0.5664 56.64%
Acute Oral Toxicity (c) III 0.4896 48.96%
Estrogen receptor binding + 0.7478 74.78%
Androgen receptor binding + 0.7597 75.97%
Thyroid receptor binding + 0.5931 59.31%
Glucocorticoid receptor binding + 0.6947 69.47%
Aromatase binding + 0.6578 65.78%
PPAR gamma + 0.6512 65.12%
Honey bee toxicity - 0.8320 83.20%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6417 64.17%
Fish aquatic toxicity + 0.9883 98.83%

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 97.40% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.32% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.82% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.06% 99.17%
CHEMBL230 P35354 Cyclooxygenase-2 93.43% 89.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.00% 94.45%
CHEMBL2581 P07339 Cathepsin D 90.67% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 90.13% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 88.60% 90.17%
CHEMBL299 P17252 Protein kinase C alpha 88.21% 98.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.15% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.70% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.22% 89.34%
CHEMBL2996 Q05655 Protein kinase C delta 86.48% 97.79%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 86.03% 92.32%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.25% 96.90%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.04% 100.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.86% 91.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.54% 96.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.13% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.94% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 82.60% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.41% 97.25%

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.
Hippomane mancinella

Cross-Links

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PubChem 5281378
NPASS NPC236999
LOTUS LTS0224091
wikiData Q27107296