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Kolokoside 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 d7b70fb7-a773-4c5a-b196-519362bcd70b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (1S,2R,4aR,4bR,6aR,8R,9R,10aS,12aS)-9-hydroxy-2,4a,7,7,10a,12a-hexamethyl-2-[(2R)-3-methylbutan-2-yl]-3-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4b,5,6,6a,8,9,10,12-decahydrochrysene-1-carboxylic acid
SMILES (Canonical) CC(C)C(C)C1(C(C2(CC=C3C(C2(CC1=O)C)CCC4C3(CC(C(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C)C)C(=O)O)C
SMILES (Isomeric) C[C@H](C(C)C)[C@@]1([C@H]([C@@]2(CC=C3[C@@H]([C@]2(CC1=O)C)CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)C)C(=O)O)C
InChI InChI=1S/C36H58O10/c1-17(2)18(3)36(9)24(39)15-35(8)20-10-11-23-32(4,5)29(46-31-27(42)26(41)25(40)22(16-37)45-31)21(38)14-33(23,6)19(20)12-13-34(35,7)28(36)30(43)44/h12,17-18,20-23,25-29,31,37-38,40-42H,10-11,13-16H2,1-9H3,(H,43,44)/t18-,20+,21-,22-,23+,25-,26+,27-,28+,29+,31+,33-,34+,35-,36+/m1/s1
InChI Key KTRZOFQWEWCGPB-ODCXEYBOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H58O10
Molecular Weight 650.80 g/mol
Exact Mass 650.40299804 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.31
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Kolokoside A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8588 85.88%
Caco-2 - 0.8473 84.73%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8773 87.73%
OATP2B1 inhibitior - 0.8628 86.28%
OATP1B1 inhibitior + 0.8636 86.36%
OATP1B3 inhibitior - 0.3629 36.29%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5068 50.68%
BSEP inhibitior - 0.8597 85.97%
P-glycoprotein inhibitior + 0.7034 70.34%
P-glycoprotein substrate - 0.5742 57.42%
CYP3A4 substrate + 0.6729 67.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8837 88.37%
CYP3A4 inhibition - 0.6752 67.52%
CYP2C9 inhibition - 0.8118 81.18%
CYP2C19 inhibition - 0.8976 89.76%
CYP2D6 inhibition - 0.9425 94.25%
CYP1A2 inhibition - 0.8037 80.37%
CYP2C8 inhibition + 0.4864 48.64%
CYP inhibitory promiscuity - 0.9493 94.93%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7045 70.45%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9217 92.17%
Skin irritation - 0.5374 53.74%
Skin corrosion - 0.9462 94.62%
Ames mutagenesis - 0.8024 80.24%
Human Ether-a-go-go-Related Gene inhibition - 0.4857 48.57%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.7677 76.77%
skin sensitisation - 0.9024 90.24%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.6013 60.13%
Acute Oral Toxicity (c) III 0.7925 79.25%
Estrogen receptor binding + 0.6646 66.46%
Androgen receptor binding + 0.7378 73.78%
Thyroid receptor binding - 0.5238 52.38%
Glucocorticoid receptor binding + 0.6662 66.62%
Aromatase binding + 0.6726 67.26%
PPAR gamma + 0.6591 65.91%
Honey bee toxicity - 0.7685 76.85%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9722 97.22%

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 98.24% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.20% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.88% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.88% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.15% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.56% 95.50%
CHEMBL2996 Q05655 Protein kinase C delta 92.07% 97.79%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.41% 96.77%
CHEMBL221 P23219 Cyclooxygenase-1 90.59% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.86% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.71% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.67% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.36% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.32% 96.61%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.00% 85.14%
CHEMBL5255 O00206 Toll-like receptor 4 86.29% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.98% 95.56%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.95% 95.83%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.41% 95.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.29% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.74% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.62% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.75% 99.23%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.70% 91.24%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.55% 92.62%
CHEMBL4444 P04070 Vitamin K-dependent protein C 80.17% 93.89%

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 16115161
LOTUS LTS0174446
wikiData Q75056978