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Bionectriol 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

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Internal ID e7744aff-6356-4747-99c6-31a5c15c6fa1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name (4E,8E)-3,7-dihydroxy-2,4,6,8,10,12,14,16-octamethyl-11-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dienoic acid
SMILES (Canonical) CCC(C)CC(C)CC(C)C(C(C)C=C(C)C(C(C)C=C(C)C(C(C)C(=O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O
SMILES (Isomeric) CCC(C)CC(C)CC(C)C(C(C)/C=C(\C)/C(C(C)/C=C(\C)/C(C(C)C(=O)O)O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI InChI=1S/C32H58O10/c1-10-16(2)11-17(3)12-21(7)30(42-32-29(38)28(37)27(36)24(15-33)41-32)22(8)14-19(5)25(34)18(4)13-20(6)26(35)23(9)31(39)40/h13-14,16-18,21-30,32-38H,10-12,15H2,1-9H3,(H,39,40)/b19-14+,20-13+/t16?,17?,18?,21?,22?,23?,24-,25?,26?,27-,28+,29+,30?,32+/m1/s1
InChI Key DFKXOXPJORCGPM-MGTAOIEESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H58O10
Molecular Weight 602.80 g/mol
Exact Mass 602.40299804 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 2.88
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Bionectriol B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6389 63.89%
Caco-2 - 0.8531 85.31%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7931 79.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8396 83.96%
OATP1B3 inhibitior + 0.9152 91.52%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.6848 68.48%
P-glycoprotein inhibitior - 0.4316 43.16%
P-glycoprotein substrate - 0.6846 68.46%
CYP3A4 substrate + 0.6156 61.56%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8909 89.09%
CYP3A4 inhibition - 0.8279 82.79%
CYP2C9 inhibition - 0.8593 85.93%
CYP2C19 inhibition - 0.7335 73.35%
CYP2D6 inhibition - 0.9051 90.51%
CYP1A2 inhibition - 0.8105 81.05%
CYP2C8 inhibition - 0.6243 62.43%
CYP inhibitory promiscuity - 0.8428 84.28%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7497 74.97%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9249 92.49%
Skin irritation - 0.7853 78.53%
Skin corrosion - 0.9678 96.78%
Ames mutagenesis - 0.7437 74.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5067 50.67%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6412 64.12%
skin sensitisation - 0.8509 85.09%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity + 0.5419 54.19%
Acute Oral Toxicity (c) III 0.6119 61.19%
Estrogen receptor binding + 0.7367 73.67%
Androgen receptor binding + 0.5353 53.53%
Thyroid receptor binding - 0.5340 53.40%
Glucocorticoid receptor binding + 0.5652 56.52%
Aromatase binding + 0.6064 60.64%
PPAR gamma + 0.6014 60.14%
Honey bee toxicity - 0.7583 75.83%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.8400 84.00%
Fish aquatic toxicity + 0.9058 90.58%

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
CHEMBL2581 P07339 Cathepsin D 97.03% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.81% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.01% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.00% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.71% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.81% 96.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.75% 96.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.67% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.77% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 85.52% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.61% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.85% 89.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.24% 82.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.53% 97.25%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 101888804
LOTUS LTS0048510
wikiData Q77505162