PlantaeDB Logo
Login Sign-up

Pre-schisanartanin 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 c50c8182-d46f-4fd5-ba5a-870ad00de3a1
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name [(1S,2S)-2-[(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propyl] acetate
SMILES (Canonical) CC1CC(OC1=O)C(C(C)C2C3C2(CCC45C(CCC6C(OC7C6(C4O)OC(=O)C7)(C)C)C(=O)C3(O5)O)C)OC(=O)C
SMILES (Isomeric) C[C@@H]1C[C@H](OC1=O)[C@H]([C@@H](C)[C@@H]2[C@H]3[C@@]2(CC[C@@]45[C@@H](CC[C@@H]6[C@]7([C@H]4O)[C@@H](CC(=O)O7)OC6(C)C)C(=O)[C@]3(O5)O)C)OC(=O)C
InChI InChI=1S/C31H42O11/c1-13-11-17(39-25(13)35)22(38-15(3)32)14(2)21-23-28(21,6)9-10-29-16(24(34)31(23,37)42-29)7-8-18-27(4,5)40-19-12-20(33)41-30(18,19)26(29)36/h13-14,16-19,21-23,26,36-37H,7-12H2,1-6H3/t13-,14+,16+,17+,18+,19-,21-,22+,23+,26+,28-,29-,30-,31+/m1/s1
InChI Key XVOAOTAZULSEBL-UAALQDDJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C31H42O11
Molecular Weight 590.70 g/mol
Exact Mass 590.27271215 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.83
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

Top
Pre-schisanartanin B
1033288-92-4
HY-N1539
AKOS040762217
CS-0017088

2D Structure

Top
2D Structure of Pre-schisanartanin B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9253 92.53%
Caco-2 - 0.8258 82.58%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7383 73.83%
OATP2B1 inhibitior - 0.8602 86.02%
OATP1B1 inhibitior + 0.8175 81.75%
OATP1B3 inhibitior + 0.8654 86.54%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7571 75.71%
BSEP inhibitior + 0.8325 83.25%
P-glycoprotein inhibitior + 0.7305 73.05%
P-glycoprotein substrate + 0.6985 69.85%
CYP3A4 substrate + 0.7160 71.60%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8701 87.01%
CYP3A4 inhibition - 0.7029 70.29%
CYP2C9 inhibition - 0.6660 66.60%
CYP2C19 inhibition - 0.7191 71.91%
CYP2D6 inhibition - 0.9562 95.62%
CYP1A2 inhibition - 0.5814 58.14%
CYP2C8 inhibition + 0.7316 73.16%
CYP inhibitory promiscuity - 0.9688 96.88%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5835 58.35%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.9224 92.24%
Skin irritation - 0.6377 63.77%
Skin corrosion - 0.8798 87.98%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3838 38.38%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6929 69.29%
skin sensitisation - 0.8535 85.35%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.5502 55.02%
Acute Oral Toxicity (c) III 0.3372 33.72%
Estrogen receptor binding + 0.7056 70.56%
Androgen receptor binding + 0.7435 74.35%
Thyroid receptor binding - 0.5659 56.59%
Glucocorticoid receptor binding + 0.7413 74.13%
Aromatase binding + 0.7098 70.98%
PPAR gamma + 0.6939 69.39%
Honey bee toxicity - 0.6628 66.28%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9581 95.81%

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 97.97% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.49% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.32% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.00% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.38% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 91.14% 91.19%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.62% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.30% 94.45%
CHEMBL2581 P07339 Cathepsin D 90.03% 98.95%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 89.45% 97.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.63% 89.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 87.77% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.76% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.43% 82.69%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.92% 94.80%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.82% 97.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.30% 96.38%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.86% 89.05%
CHEMBL1902 P62942 FK506-binding protein 1A 82.89% 97.05%
CHEMBL5028 O14672 ADAM10 82.23% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 81.42% 92.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.32% 97.28%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.02% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.90% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 80.73% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.45% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.40% 89.50%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 80.13% 92.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.10% 93.04%

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.
Schisandra arisanensis

Cross-Links

Top
PubChem 124865186
LOTUS LTS0067296
wikiData Q105343014