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Kolokoside D

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 9b950e62-a65a-42a5-9264-5f74be17fd97
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (1R,2R,4R,5R,6R,10S,11S,15S,17R,18R,20R)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-9-one
SMILES (Canonical) CC(C)C1COC(=O)C2C1(C(CC3(C2(CC=C4C3CCC5C4(CC(C(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C)O)C
SMILES (Isomeric) CC(C)[C@H]1COC(=O)[C@@H]2[C@@]1([C@@H](C[C@]3([C@]2(CC=C4[C@@H]3CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)C)O)C
InChI InChI=1S/C36H58O10/c1-17(2)20-16-44-30(43)28-34(6)12-11-18-19(35(34,7)14-24(39)36(20,28)8)9-10-23-32(3,4)29(21(38)13-33(18,23)5)46-31-27(42)26(41)25(40)22(15-37)45-31/h11,17,19-29,31,37-42H,9-10,12-16H2,1-8H3/t19-,20+,21+,22+,23-,24+,25+,26-,27+,28-,29-,31-,33+,34-,35+,36-/m0/s1
InChI Key RSMJJPJAEKNFLV-LTKLRBQVSA-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) 166.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.55
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Kolokoside D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7891 78.91%
Caco-2 - 0.8501 85.01%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8590 85.90%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior - 0.8020 80.20%
P-glycoprotein inhibitior + 0.7123 71.23%
P-glycoprotein substrate + 0.5294 52.94%
CYP3A4 substrate + 0.6825 68.25%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8877 88.77%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.9101 91.01%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.4866 48.66%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9217 92.17%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6556 65.56%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7427 74.27%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.6341 63.41%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.5974 59.74%
Androgen receptor binding + 0.7346 73.46%
Thyroid receptor binding - 0.5393 53.93%
Glucocorticoid receptor binding + 0.6763 67.63%
Aromatase binding + 0.6724 67.24%
PPAR gamma + 0.6475 64.75%
Honey bee toxicity - 0.6938 69.38%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6550 65.50%
Fish aquatic toxicity + 0.9411 94.11%

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 98.43% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.88% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.76% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.69% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.52% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.85% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.05% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.39% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.43% 97.25%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.77% 91.24%
CHEMBL226 P30542 Adenosine A1 receptor 90.38% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.35% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.13% 94.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 89.97% 95.83%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.33% 96.77%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.78% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.67% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.47% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.44% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 84.36% 97.79%
CHEMBL5255 O00206 Toll-like receptor 4 83.61% 92.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.40% 97.14%
CHEMBL3401 O75469 Pregnane X receptor 83.27% 94.73%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.77% 94.33%

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 16115283
LOTUS LTS0248952
wikiData Q105178602