PlantaeDB Logo
Login Sign-up

Caratuberside B

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 2cc9759c-d02b-415d-a0f9-4babf1688315
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 2-[5-hydroxy-6-[[14-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C(C)O)O)C)C)O)OC)OC6C(C(C(C(O6)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C(C)O)O)C)C)O)OC)OC6C(C(C(C(O6)CO)O)O)O
InChI InChI=1S/C34H58O12/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/h16-31,35-41H,6-15H2,1-5H3
InChI Key AMDCWRHQFJRCAD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H58O12
Molecular Weight 658.80 g/mol
Exact Mass 658.39282728 g/mol
Topological Polar Surface Area (TPSA) 188.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 0.83
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

Top
119767-18-9
beta-D-Galactopyranoside, (3beta,14beta)-14,20-dihydroxypregnan-3-yl 6-deoxy-4-O-beta-D-glucopyranosyl-3-O-methyl-
14,20-dihydroxypregnan-3-yl 6-deoxy-4-o-hexopyranosyl-3-o-methylhexopyranoside
DTXSID80923107

2D Structure

Top
2D Structure of Caratuberside B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5199 51.99%
Caco-2 - 0.8718 87.18%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5845 58.45%
OATP2B1 inhibitior - 0.8651 86.51%
OATP1B1 inhibitior + 0.8779 87.79%
OATP1B3 inhibitior + 0.8988 89.88%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.8533 85.33%
P-glycoprotein inhibitior + 0.6514 65.14%
P-glycoprotein substrate + 0.5218 52.18%
CYP3A4 substrate + 0.7252 72.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8413 84.13%
CYP3A4 inhibition - 0.9498 94.98%
CYP2C9 inhibition - 0.9067 90.67%
CYP2C19 inhibition - 0.9186 91.86%
CYP2D6 inhibition - 0.9606 96.06%
CYP1A2 inhibition - 0.8966 89.66%
CYP2C8 inhibition - 0.5605 56.05%
CYP inhibitory promiscuity - 0.9693 96.93%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6989 69.89%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9277 92.77%
Skin irritation - 0.6589 65.89%
Skin corrosion - 0.9531 95.31%
Ames mutagenesis - 0.7354 73.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6969 69.69%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.9392 93.92%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.9190 91.90%
Acute Oral Toxicity (c) I 0.5193 51.93%
Estrogen receptor binding + 0.6808 68.08%
Androgen receptor binding + 0.7321 73.21%
Thyroid receptor binding - 0.6362 63.62%
Glucocorticoid receptor binding - 0.4863 48.63%
Aromatase binding + 0.6769 67.69%
PPAR gamma + 0.6081 60.81%
Honey bee toxicity - 0.6235 62.35%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity - 0.3810 38.10%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.47% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.30% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.77% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.16% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.14% 96.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.78% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.76% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.60% 85.14%
CHEMBL2094135 Q96BI3 Gamma-secretase 90.29% 98.05%
CHEMBL226 P30542 Adenosine A1 receptor 89.73% 95.93%
CHEMBL237 P41145 Kappa opioid receptor 89.67% 98.10%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.97% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.06% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.24% 92.86%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 83.70% 97.86%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.41% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.35% 96.77%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 82.85% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.31% 86.33%
CHEMBL2885 P07451 Carbonic anhydrase III 82.27% 87.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.99% 96.47%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 81.72% 97.31%
CHEMBL2581 P07339 Cathepsin D 81.38% 98.95%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 81.36% 98.46%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.13% 97.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.92% 92.94%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.88% 95.50%
CHEMBL233 P35372 Mu opioid receptor 80.70% 97.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.67% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.47% 97.50%
CHEMBL1914 P06276 Butyrylcholinesterase 80.25% 95.00%

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 189698
LOTUS LTS0086998
wikiData Q82897021