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Certonardoside O1

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 5661aa91-0316-4f36-abdc-8b98352de595
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (3S,5S,6S,8R,9S,10R,13R,14S,15S,16R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15,16-tetrol
SMILES (Canonical) CC(C)C(CCC(C)C1C(C(C2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C)O)O)CCOC5C(C(C(CO5)OC)O)O
SMILES (Isomeric) C[C@H](CC[C@H](CCO[C@H]1[C@@H]([C@H]([C@@H](CO1)OC)O)O)C(C)C)[C@H]2[C@H]([C@H]([C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5)O)C)O)C)O)O
InChI InChI=1S/C35H62O9/c1-18(2)20(11-14-43-33-32(41)29(38)26(42-6)17-44-33)8-7-19(3)27-30(39)31(40)28-22-16-25(37)24-15-21(36)9-12-34(24,4)23(22)10-13-35(27,28)5/h18-33,36-41H,7-17H2,1-6H3/t19-,20-,21+,22-,23+,24-,25+,26-,27+,28-,29+,30-,31+,32-,33-,34-,35-/m1/s1
InChI Key RTMBOQDHPKLNKR-CMXBAIHHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H62O9
Molecular Weight 626.90 g/mol
Exact Mass 626.43938355 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 3.11
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 10

Synonyms

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CHEMBL447875

2D Structure

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2D Structure of Certonardoside O1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7749 77.49%
Caco-2 - 0.8435 84.35%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7290 72.90%
OATP2B1 inhibitior - 0.5772 57.72%
OATP1B1 inhibitior + 0.8433 84.33%
OATP1B3 inhibitior + 0.8930 89.30%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.7986 79.86%
P-glycoprotein inhibitior + 0.6465 64.65%
P-glycoprotein substrate + 0.5951 59.51%
CYP3A4 substrate + 0.7543 75.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8198 81.98%
CYP3A4 inhibition - 0.9353 93.53%
CYP2C9 inhibition - 0.8362 83.62%
CYP2C19 inhibition - 0.8123 81.23%
CYP2D6 inhibition - 0.9623 96.23%
CYP1A2 inhibition - 0.8426 84.26%
CYP2C8 inhibition + 0.5933 59.33%
CYP inhibitory promiscuity - 0.9701 97.01%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6850 68.50%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9274 92.74%
Skin irritation - 0.7312 73.12%
Skin corrosion - 0.9554 95.54%
Ames mutagenesis - 0.5878 58.78%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6037 60.37%
skin sensitisation - 0.9095 90.95%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.7856 78.56%
Acute Oral Toxicity (c) I 0.4603 46.03%
Estrogen receptor binding + 0.6700 67.00%
Androgen receptor binding + 0.6634 66.34%
Thyroid receptor binding - 0.6250 62.50%
Glucocorticoid receptor binding - 0.4823 48.23%
Aromatase binding + 0.6216 62.16%
PPAR gamma + 0.5957 59.57%
Honey bee toxicity - 0.5864 58.64%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8217 82.17%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.29% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.63% 96.09%
CHEMBL204 P00734 Thrombin 96.40% 96.01%
CHEMBL221 P23219 Cyclooxygenase-1 96.21% 90.17%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 94.45% 95.58%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.42% 91.11%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 92.34% 89.05%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.12% 96.77%
CHEMBL2581 P07339 Cathepsin D 90.33% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.07% 97.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.66% 92.88%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.02% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.66% 92.62%
CHEMBL4302 P08183 P-glycoprotein 1 86.37% 92.98%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.16% 95.89%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.38% 95.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.80% 100.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.30% 85.31%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 84.13% 92.78%
CHEMBL3820 P35557 Hexokinase type IV 84.09% 91.96%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.99% 89.50%
CHEMBL242 Q92731 Estrogen receptor beta 81.75% 98.35%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.54% 90.71%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.14% 97.28%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.98% 95.00%
CHEMBL4581 P52732 Kinesin-like protein 1 80.63% 93.18%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.45% 97.33%

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 11467759
LOTUS LTS0077348
wikiData Q105245249