PlantaeDB Logo
Login Sign-up

Certonardoside H2

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

Top
Internal ID b62abb0c-68c4-4e64-85b3-c1b85d8fc8d1
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (3S,4R,5S,6S,8R,9S,10R,13R,14S,15R,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-3,4,6,15-tetrol
SMILES (Canonical) CC(C)C(CCC(C)C1CC(C2C1(CCC3C2CC(C4C3(CCC(C4O)O)C)O)C)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]2C[C@H]([C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@@H]5[C@@]4(CC[C@@H]([C@@H]5O)O)C)O)C)O
InChI InChI=1S/C35H62O9/c1-18(2)20(11-14-43-33-32(41)31(40)27(42-6)17-44-33)8-7-19(3)23-16-26(38)28-21-15-25(37)29-30(39)24(36)10-13-34(29,4)22(21)9-12-35(23,28)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 BXXPBXYXAWAFBG-MHSAZNSGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
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

Top
CHEMBL442678

2D Structure

Top
2D Structure of Certonardoside H2

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5967 59.67%
Caco-2 - 0.8509 85.09%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6746 67.46%
OATP2B1 inhibitior - 0.5773 57.73%
OATP1B1 inhibitior + 0.8754 87.54%
OATP1B3 inhibitior + 0.9075 90.75%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.8402 84.02%
P-glycoprotein inhibitior + 0.6522 65.22%
P-glycoprotein substrate + 0.6051 60.51%
CYP3A4 substrate + 0.7541 75.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8198 81.98%
CYP3A4 inhibition - 0.9483 94.83%
CYP2C9 inhibition - 0.8387 83.87%
CYP2C19 inhibition - 0.8276 82.76%
CYP2D6 inhibition - 0.9564 95.64%
CYP1A2 inhibition - 0.8820 88.20%
CYP2C8 inhibition + 0.5302 53.02%
CYP inhibitory promiscuity - 0.9659 96.59%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7024 70.24%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9265 92.65%
Skin irritation - 0.7276 72.76%
Skin corrosion - 0.9521 95.21%
Ames mutagenesis - 0.6078 60.78%
Human Ether-a-go-go-Related Gene inhibition - 0.4724 47.24%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6808 68.08%
skin sensitisation - 0.9109 91.09%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.9075 90.75%
Acute Oral Toxicity (c) I 0.5078 50.78%
Estrogen receptor binding + 0.6419 64.19%
Androgen receptor binding + 0.6529 65.29%
Thyroid receptor binding - 0.6315 63.15%
Glucocorticoid receptor binding - 0.4658 46.58%
Aromatase binding + 0.6114 61.14%
PPAR gamma + 0.6000 60.00%
Honey bee toxicity - 0.5616 56.16%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.7927 79.27%

Targets

Top

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
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 97.03% 95.58%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.87% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.70% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.86% 97.25%
CHEMBL220 P22303 Acetylcholinesterase 94.68% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.48% 96.77%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 93.67% 89.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.34% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.92% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.83% 97.09%
CHEMBL204 P00734 Thrombin 88.82% 96.01%
CHEMBL4302 P08183 P-glycoprotein 1 88.13% 92.98%
CHEMBL237 P41145 Kappa opioid receptor 87.80% 98.10%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.52% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.30% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.65% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.63% 100.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.92% 85.31%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 84.44% 87.38%
CHEMBL4581 P52732 Kinesin-like protein 1 83.44% 93.18%
CHEMBL221 P23219 Cyclooxygenase-1 83.25% 90.17%
CHEMBL240 Q12809 HERG 83.21% 89.76%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.18% 92.62%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.93% 89.62%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.36% 92.88%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 80.88% 95.36%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.67% 95.00%
CHEMBL3820 P35557 Hexokinase type IV 80.57% 91.96%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 80.25% 97.31%

Plants that contains it

Top
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

Top
PubChem 44566723
LOTUS LTS0097857
wikiData Q104948951