PlantaeDB Logo
Login Sign-up

Boophiline

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 0aca8f6b-8584-4866-b51c-72a95a5bddbd
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Glycinated bile acids and derivatives
IUPAC Name (2S,3S)-2-[[(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoyl]amino]-3-methylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H55NO7S/c1-7-20(2)29(31(36)37)34-30(35)22(4)10-8-9-21(3)26-13-14-27-25-12-11-23-19-24(41-42(38,39)40)15-17-32(23,5)28(25)16-18-33(26,27)6/h11,20-22,24-29H,7-10,12-19H2,1-6H3,(H,34,35)(H,36,37)(H,38,39,40)/t20-,21+,22?,24-,25-,26+,27-,28-,29-,32-,33+/m0/s1
InChI Key XSTWYRBJPLEMGZ-MJXGVFHOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C33H55NO7S
Molecular Weight 609.90 g/mol
Exact Mass 609.36992427 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 7.80
Atomic LogP (AlogP) 6.81
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

Top
SCHEMBL30350337
(2S,3S)-2-[[(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoyl]amino]-3-methylpentanoic acid

2D Structure

Top
2D Structure of Boophiline

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9190 91.90%
Caco-2 - 0.8304 83.04%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.3599 35.99%
OATP2B1 inhibitior - 0.5563 55.63%
OATP1B1 inhibitior + 0.8950 89.50%
OATP1B3 inhibitior + 0.9245 92.45%
MATE1 inhibitior - 0.9231 92.31%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8672 86.72%
P-glycoprotein inhibitior + 0.7357 73.57%
P-glycoprotein substrate + 0.7573 75.73%
CYP3A4 substrate + 0.7377 73.77%
CYP2C9 substrate + 0.6091 60.91%
CYP2D6 substrate - 0.8681 86.81%
CYP3A4 inhibition - 0.8193 81.93%
CYP2C9 inhibition - 0.6908 69.08%
CYP2C19 inhibition - 0.6641 66.41%
CYP2D6 inhibition - 0.8400 84.00%
CYP1A2 inhibition - 0.7282 72.82%
CYP2C8 inhibition + 0.5654 56.54%
CYP inhibitory promiscuity - 0.5094 50.94%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5500 55.00%
Carcinogenicity (trinary) Non-required 0.6031 60.31%
Eye corrosion - 0.9790 97.90%
Eye irritation - 0.9364 93.64%
Skin irritation - 0.7509 75.09%
Skin corrosion - 0.9005 90.05%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4673 46.73%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5231 52.31%
skin sensitisation - 0.8287 82.87%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.8101 81.01%
Acute Oral Toxicity (c) III 0.5850 58.50%
Estrogen receptor binding + 0.6817 68.17%
Androgen receptor binding + 0.7284 72.84%
Thyroid receptor binding - 0.5796 57.96%
Glucocorticoid receptor binding + 0.7791 77.91%
Aromatase binding + 0.6836 68.36%
PPAR gamma + 0.5844 58.44%
Honey bee toxicity - 0.7936 79.36%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5150 51.50%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL2581 P07339 Cathepsin D 98.75% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.50% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.61% 93.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.43% 96.38%
CHEMBL2179 P04062 Beta-glucocerebrosidase 96.93% 85.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.20% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 94.77% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.27% 95.89%
CHEMBL3837 P07711 Cathepsin L 92.48% 96.61%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.29% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 91.23% 91.19%
CHEMBL255 P29275 Adenosine A2b receptor 89.78% 98.59%
CHEMBL2514 O95665 Neurotensin receptor 2 89.68% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.33% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.23% 97.25%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.91% 98.05%
CHEMBL5028 O14672 ADAM10 88.50% 97.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 88.05% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.73% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.14% 96.90%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.78% 90.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.28% 94.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.84% 96.00%
CHEMBL4072 P07858 Cathepsin B 82.59% 93.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.91% 91.11%
CHEMBL333 P08253 Matrix metalloproteinase-2 81.79% 96.31%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.58% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.65% 99.17%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.48% 94.66%

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 10651363
LOTUS LTS0068958
wikiData Q105341255