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Colubrin

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 34bdc5ae-9a47-4780-9af1-d32b7a46eb4f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl] acetate
SMILES (Canonical) CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)OC(=O)C)C)(C)O)C
SMILES (Isomeric) CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C)(C)O)C
InChI InChI=1S/C48H76O18/c1-22(2)15-24-16-46(8,57)39-25-9-10-30-44(6)13-12-31(43(4,5)29(44)11-14-45(30,7)47(25)20-48(39,66-24)60-21-47)63-41-38(61-23(3)50)36(27(52)19-59-41)64-42-37(34(55)33(54)28(17-49)62-42)65-40-35(56)32(53)26(51)18-58-40/h15,24-42,49,51-57H,9-14,16-21H2,1-8H3/t24-,25+,26+,27-,28+,29-,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40-,41-,42-,44-,45+,46-,47-,48-/m0/s1
InChI Key ZIUOAVDHMLNSNY-QGEXMSAISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H76O18
Molecular Weight 941.10 g/mol
Exact Mass 940.50316557 g/mol
Topological Polar Surface Area (TPSA) 262.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 1.18
H-Bond Acceptor 18
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

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87834-09-1
[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl] acetate
C08936
CHEBI:3825
SCHEMBL29599124
DTXSID101100430
Q27106204
I+/--L-Arabinopyranoside, (3I(2),16I(2),23R)-16,23:16,30-diepoxy-20-hydroxydammar-24-en-3-yl O-I(2)-D-xylopyranosyl-(1a2)-O-I(2)-D-glucopyranosyl-(1a3)-, 2-acetate

2D Structure

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2D Structure of Colubrin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8137 81.37%
Caco-2 - 0.8854 88.54%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8257 82.57%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8110 81.10%
OATP1B3 inhibitior + 0.8554 85.54%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8959 89.59%
P-glycoprotein inhibitior + 0.7517 75.17%
P-glycoprotein substrate + 0.5447 54.47%
CYP3A4 substrate + 0.7585 75.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8822 88.22%
CYP3A4 inhibition - 0.9125 91.25%
CYP2C9 inhibition - 0.8593 85.93%
CYP2C19 inhibition - 0.9082 90.82%
CYP2D6 inhibition - 0.9284 92.84%
CYP1A2 inhibition - 0.9045 90.45%
CYP2C8 inhibition + 0.7352 73.52%
CYP inhibitory promiscuity - 0.9341 93.41%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5756 57.56%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9054 90.54%
Skin irritation - 0.5278 52.78%
Skin corrosion - 0.9431 94.31%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7891 78.91%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.9003 90.03%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.7293 72.93%
Acute Oral Toxicity (c) I 0.5503 55.03%
Estrogen receptor binding + 0.8199 81.99%
Androgen receptor binding + 0.7547 75.47%
Thyroid receptor binding - 0.5233 52.33%
Glucocorticoid receptor binding + 0.7280 72.80%
Aromatase binding + 0.6550 65.50%
PPAR gamma + 0.7951 79.51%
Honey bee toxicity - 0.5835 58.35%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5155 51.55%
Fish aquatic toxicity + 0.9512 95.12%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.34% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.85% 91.11%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 94.65% 91.24%
CHEMBL325 Q13547 Histone deacetylase 1 94.23% 95.92%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.19% 97.25%
CHEMBL2581 P07339 Cathepsin D 93.38% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.50% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.90% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 90.52% 95.93%
CHEMBL1937 Q92769 Histone deacetylase 2 90.34% 94.75%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.71% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.41% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 89.18% 97.28%
CHEMBL340 P08684 Cytochrome P450 3A4 88.20% 91.19%
CHEMBL5255 O00206 Toll-like receptor 4 87.92% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.81% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.05% 95.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.04% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.03% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.08% 82.69%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.83% 94.33%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.45% 89.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.20% 97.09%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.80% 97.47%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 84.48% 95.36%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.12% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.06% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.50% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.50% 96.95%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.27% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.05% 100.00%
CHEMBL5028 O14672 ADAM10 81.47% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.44% 99.17%
CHEMBL5555 O00767 Acyl-CoA desaturase 81.39% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.24% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.96% 91.07%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.44% 85.30%

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.
Colubrina asiatica

Cross-Links

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PubChem 441914
LOTUS LTS0094668
wikiData Q27106204