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Oligoporin C

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 fb039e8f-86ae-43e0-a8f3-aa5f41950e76
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (Z,6R)-6-[(3R,5R,10S,12R,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-7-oxo-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H56O10/c1-18(9-8-10-19(2)31(43)44)20-11-14-35(6)27-21(34(5)13-12-25(39)33(3,4)24(34)16-22(27)38)15-26(36(20,35)7)46-32-30(42)29(41)28(40)23(17-37)45-32/h10,18,20,23-26,28-30,32,37,39-42H,8-9,11-17H2,1-7H3,(H,43,44)/b19-10-/t18-,20-,23-,24+,25-,26-,28-,29+,30-,32+,34-,35+,36+/m1/s1
InChI Key UBNBJPWHWRDJHQ-JOAPMODRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H56O10
Molecular Weight 648.80 g/mol
Exact Mass 648.38734798 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 3.52
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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(Z,6R)-6-((3R,5R,10S,12R,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-7-oxo-12-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta(a)phenanthren-17-yl)-2-methylhept-2-enoic acid
(Z,6R)-6-[(3R,5R,10S,12R,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-7-oxo-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
RefChem:168149
CHEMBL395861
CHEBI:225808

2D Structure

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2D Structure of Oligoporin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8868 88.68%
Caco-2 - 0.8477 84.77%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8704 87.04%
OATP2B1 inhibitior - 0.8596 85.96%
OATP1B1 inhibitior + 0.7842 78.42%
OATP1B3 inhibitior + 0.8029 80.29%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5600 56.00%
BSEP inhibitior + 0.7832 78.32%
P-glycoprotein inhibitior + 0.7338 73.38%
P-glycoprotein substrate - 0.5957 59.57%
CYP3A4 substrate + 0.7015 70.15%
CYP2C9 substrate - 0.7960 79.60%
CYP2D6 substrate - 0.8973 89.73%
CYP3A4 inhibition - 0.7708 77.08%
CYP2C9 inhibition - 0.7891 78.91%
CYP2C19 inhibition - 0.9175 91.75%
CYP2D6 inhibition - 0.9430 94.30%
CYP1A2 inhibition - 0.8441 84.41%
CYP2C8 inhibition + 0.4892 48.92%
CYP inhibitory promiscuity - 0.9293 92.93%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6868 68.68%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9252 92.52%
Skin irritation + 0.5434 54.34%
Skin corrosion - 0.9407 94.07%
Ames mutagenesis - 0.6707 67.07%
Human Ether-a-go-go-Related Gene inhibition + 0.6798 67.98%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.8114 81.14%
skin sensitisation - 0.9183 91.83%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7839 78.39%
Acute Oral Toxicity (c) III 0.6943 69.43%
Estrogen receptor binding + 0.7204 72.04%
Androgen receptor binding + 0.7447 74.47%
Thyroid receptor binding - 0.5386 53.86%
Glucocorticoid receptor binding + 0.7195 71.95%
Aromatase binding + 0.7758 77.58%
PPAR gamma + 0.7007 70.07%
Honey bee toxicity - 0.7147 71.47%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9750 97.50%

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 98.67% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.72% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.27% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.60% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.45% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.50% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.45% 96.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 90.37% 93.04%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.92% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.05% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.22% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 85.72% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.62% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.13% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.09% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.99% 85.14%
CHEMBL3524 P56524 Histone deacetylase 4 83.36% 92.97%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.11% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.36% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 81.62% 94.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.35% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.47% 100.00%

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 44441265
LOTUS LTS0098926
wikiData Q77510974