PlantaeDB Logo
Login Sign-up

Borivilianoside H

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 1d912e75-63bf-4522-b2c1-9b2f0cf15cd2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)OC11CCC(=C)CO1
SMILES (Isomeric) C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)O[C@]11CCC(=C)CO1
InChI InChI=1S/C50H80O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-64-44/h20-47,51-63H,1,5-18H2,2-4H3/t20-,21-,22+,23-,24-,25+,26+,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50+/m0/s1
InChI Key SJHIBFXOMDDLAA-XAEAFORFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C50H80O23
Molecular Weight 1049.20 g/mol
Exact Mass 1048.50903879 g/mol
Topological Polar Surface Area (TPSA) 355.00 Ų
XlogP -2.00
Atomic LogP (AlogP) -3.38
H-Bond Acceptor 23
H-Bond Donor 13
Rotatable Bonds 11

Synonyms

Top
CHEMBL555735

2D Structure

Top
2D Structure of Borivilianoside H

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6654 66.54%
Caco-2 - 0.8779 87.79%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6422 64.22%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8744 87.44%
OATP1B3 inhibitior + 0.9222 92.22%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8293 82.93%
P-glycoprotein inhibitior + 0.7365 73.65%
P-glycoprotein substrate - 0.5188 51.88%
CYP3A4 substrate + 0.7528 75.28%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8216 82.16%
CYP3A4 inhibition - 0.9082 90.82%
CYP2C9 inhibition - 0.9013 90.13%
CYP2C19 inhibition - 0.8950 89.50%
CYP2D6 inhibition - 0.9360 93.60%
CYP1A2 inhibition - 0.8969 89.69%
CYP2C8 inhibition + 0.7203 72.03%
CYP inhibitory promiscuity - 0.9312 93.12%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6013 60.13%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9064 90.64%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9412 94.12%
Ames mutagenesis - 0.7678 76.78%
Human Ether-a-go-go-Related Gene inhibition + 0.8468 84.68%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.9084 90.84%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.9574 95.74%
Acute Oral Toxicity (c) I 0.7360 73.60%
Estrogen receptor binding + 0.8336 83.36%
Androgen receptor binding + 0.7153 71.53%
Thyroid receptor binding - 0.5564 55.64%
Glucocorticoid receptor binding + 0.5957 59.57%
Aromatase binding + 0.6622 66.22%
PPAR gamma + 0.7601 76.01%
Honey bee toxicity - 0.5791 57.91%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9517 95.17%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.58% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.44% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.80% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 93.99% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.67% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 92.30% 98.10%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 91.27% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.75% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.90% 94.45%
CHEMBL259 P32245 Melanocortin receptor 4 86.73% 95.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.81% 96.77%
CHEMBL233 P35372 Mu opioid receptor 85.43% 97.93%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 85.19% 97.86%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.17% 96.21%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.37% 92.86%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.32% 95.89%
CHEMBL4581 P52732 Kinesin-like protein 1 84.21% 93.18%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.47% 95.58%
CHEMBL2996 Q05655 Protein kinase C delta 82.18% 97.79%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.16% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.02% 92.94%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.95% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.24% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.21% 86.33%

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.
Chlorophytum borivilianum

Cross-Links

Top
PubChem 25207981
NPASS NPC56939
LOTUS LTS0040341
wikiData Q105254299