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Caratuberside 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 29a84a99-9e36-44a8-99b3-c48f42d95583
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 1-[(3S,5S,8R,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H56O12/c1-16(36)20-10-13-34(41)22-7-6-18-14-19(8-11-32(18,3)21(22)9-12-33(20,34)4)44-31-27(40)29(42-5)28(17(2)43-31)46-30-26(39)25(38)24(37)23(15-35)45-30/h17-31,35,37-41H,6-15H2,1-5H3/t17-,18+,19+,20-,21+,22-,23-,24+,25+,26-,27-,28-,29-,30+,31+,32+,33-,34+/m1/s1
InChI Key WXLJRYSLYQBMGF-RUFGMRSTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H56O12
Molecular Weight 656.80 g/mol
Exact Mass 656.37717722 g/mol
Topological Polar Surface Area (TPSA) 185.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 1.04
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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Caratuberside
46K1O86XNH
UNII-46K1O86XNH
119767-17-8
PREGNAN-20-ONE, 3-((6-DEOXY-4-O-.BETA.-D-GLUCOPYRANOSYL-3-O-METHYL-.BETA.-D-GALACTOPYRANOSYL)OXY)-14-HYDROXY-, (3.BETA.,14.BETA.)-
Pregnan-20-one, 3-((6-deoxy-4-O-beta-D-glucopyranosyl-3-O-methyl-beta-D-galactopyranosyl)oxy)-14-hydroxy-, (3beta,14beta)-
1-((3S,5S,8R,9S,10S,13R,14S,17S)-14-hydroxy-3-((2R,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-17-yl)ethanone
1-[(3S,5S,8R,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
RefChem:123359
SCHEMBL29390331

2D Structure

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2D Structure of Caratuberside A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5771 57.71%
Caco-2 - 0.8645 86.45%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6997 69.97%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8417 84.17%
OATP1B3 inhibitior + 0.8842 88.42%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.7059 70.59%
P-glycoprotein inhibitior + 0.6625 66.25%
P-glycoprotein substrate - 0.5602 56.02%
CYP3A4 substrate + 0.7432 74.32%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8700 87.00%
CYP3A4 inhibition - 0.9331 93.31%
CYP2C9 inhibition - 0.9115 91.15%
CYP2C19 inhibition - 0.9347 93.47%
CYP2D6 inhibition - 0.9636 96.36%
CYP1A2 inhibition - 0.9058 90.58%
CYP2C8 inhibition + 0.4850 48.50%
CYP inhibitory promiscuity - 0.9758 97.58%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7140 71.40%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9292 92.92%
Skin irritation - 0.6206 62.06%
Skin corrosion - 0.9515 95.15%
Ames mutagenesis - 0.7377 73.77%
Human Ether-a-go-go-Related Gene inhibition + 0.6947 69.47%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7723 77.23%
skin sensitisation - 0.9404 94.04%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.7430 74.30%
Acute Oral Toxicity (c) I 0.4582 45.82%
Estrogen receptor binding + 0.6772 67.72%
Androgen receptor binding + 0.7532 75.32%
Thyroid receptor binding - 0.6802 68.02%
Glucocorticoid receptor binding + 0.5426 54.26%
Aromatase binding + 0.6672 66.72%
PPAR gamma + 0.6074 60.74%
Honey bee toxicity - 0.6159 61.59%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5755 57.55%
Fish aquatic toxicity + 0.7051 70.51%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.36% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.51% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.72% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.33% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.98% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.83% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 88.33% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.54% 94.45%
CHEMBL2243 O00519 Anandamide amidohydrolase 87.07% 97.53%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.52% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.94% 86.33%
CHEMBL237 P41145 Kappa opioid receptor 85.77% 98.10%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.90% 96.21%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.79% 97.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.85% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.64% 95.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.93% 89.05%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.84% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.50% 94.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.18% 93.04%
CHEMBL5028 O14672 ADAM10 81.98% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 81.94% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.70% 95.89%

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 138393966
LOTUS LTS0167688
wikiData Q105314715