PlantaeDB Logo
Login Sign-up

Certonardoside P1

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 c63e3059-bf0f-460c-9220-748def2715c8
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (3S,5S,6S,8S,9R,10S,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-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H62O10/c1-18(2)20(11-14-44-32-30(41)27(38)24(43-6)17-45-32)8-7-19(3)26-28(39)29(40)31-34(26,5)13-10-25-33(4)12-9-21(36)15-22(33)23(37)16-35(25,31)42/h18-32,36-42H,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 NRTSAVOORBOQBR-CQPGGYOESA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H62O10
Molecular Weight 642.90 g/mol
Exact Mass 642.43429817 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.22
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 10

Synonyms

Top
(3S,5S,6S,8S,9R,10S,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-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta(a)phenanthrene-3,6,8,15,16-pentol
(3S,5S,6S,8S,9R,10S,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-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol
RefChem:124573
CHEMBL503163

2D Structure

Top
2D Structure of Certonardoside P1

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5967 59.67%
Caco-2 - 0.8541 85.41%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6746 67.46%
OATP2B1 inhibitior - 0.5794 57.94%
OATP1B1 inhibitior + 0.8420 84.20%
OATP1B3 inhibitior + 0.9075 90.75%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.7638 76.38%
P-glycoprotein inhibitior + 0.6746 67.46%
P-glycoprotein substrate + 0.6693 66.93%
CYP3A4 substrate + 0.7440 74.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8358 83.58%
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 + 0.6179 61.79%
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 - 0.9243 92.43%
Skin irritation - 0.7276 72.76%
Skin corrosion - 0.9521 95.21%
Ames mutagenesis - 0.5842 58.42%
Human Ether-a-go-go-Related Gene inhibition - 0.3786 37.86%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7356 73.56%
skin sensitisation - 0.9109 91.09%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7599 75.99%
Acute Oral Toxicity (c) I 0.5078 50.78%
Estrogen receptor binding + 0.6643 66.43%
Androgen receptor binding + 0.6707 67.07%
Thyroid receptor binding - 0.6285 62.85%
Glucocorticoid receptor binding - 0.4743 47.43%
Aromatase binding + 0.6059 60.59%
PPAR gamma + 0.5921 59.21%
Honey bee toxicity - 0.6411 64.11%
Biodegradation - 0.7000 70.00%
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
CHEMBL204 P00734 Thrombin 98.41% 96.01%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.49% 94.45%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 96.04% 95.58%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.72% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.43% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.72% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 93.66% 90.17%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.86% 89.05%
CHEMBL220 P22303 Acetylcholinesterase 91.29% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 90.39% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.39% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.19% 97.25%
CHEMBL4302 P08183 P-glycoprotein 1 89.17% 92.98%
CHEMBL2581 P07339 Cathepsin D 88.08% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.62% 96.77%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.17% 96.47%
CHEMBL1937 Q92769 Histone deacetylase 2 85.84% 94.75%
CHEMBL4581 P52732 Kinesin-like protein 1 85.75% 93.18%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.58% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.50% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.36% 91.03%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 84.05% 95.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.05% 97.14%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.82% 92.78%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.71% 92.62%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.41% 85.31%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.29% 95.71%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.27% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.13% 91.07%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.96% 95.17%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 81.96% 92.50%
CHEMBL3820 P35557 Hexokinase type IV 81.05% 91.96%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 80.50% 99.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.48% 89.50%

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 11354212
LOTUS LTS0106170
wikiData Q105184804