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Bionectriol C

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 615f7c73-c2b6-4a94-ac9a-3d22b2288a8c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2R,3S,4E,6S,7S,8E,10S,11S,12E,14S,15R,16S,18S,20S)-15-[(2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,7,11-trihydroxy-2,4,6,8,10,12,14,16,18,20-decamethyldocosa-4,8,12-trienoate
SMILES (Canonical) CCC(C)CC(C)CC(C)C(C(C)C=C(C)C(C(C)C=C(C)C(C(C)C=C(C)C(C(C)C(=O)OCC(C(C(C(CO)O)O)O)O)O)O)O)OC1C(C(C(C(O1)COC(=O)C)O)O)O
SMILES (Isomeric) CC[C@H](C)C[C@H](C)C[C@H](C)[C@H]([C@@H](C)/C=C(\C)/[C@H]([C@@H](C)/C=C(\C)/[C@H]([C@@H](C)/C=C(\C)/[C@H]([C@@H](C)C(=O)OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)O)O)O
InChI InChI=1S/C46H82O17/c1-13-22(2)14-23(3)15-29(9)44(63-46-43(58)42(57)41(56)35(62-46)21-60-32(12)48)30(10)18-27(7)37(52)25(5)16-24(4)36(51)26(6)17-28(8)38(53)31(11)45(59)61-20-34(50)40(55)39(54)33(49)19-47/h16-18,22-23,25-26,29-31,33-44,46-47,49-58H,13-15,19-21H2,1-12H3/b24-16+,27-18+,28-17+/t22-,23-,25-,26-,29-,30-,31+,33+,34+,35+,36+,37-,38+,39+,40+,41+,42-,43-,44+,46-/m0/s1
InChI Key YUDXYSNVXULMCC-POPUYQJTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H82O17
Molecular Weight 907.10 g/mol
Exact Mass 906.55520114 g/mol
Topological Polar Surface Area (TPSA) 294.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 1.29
H-Bond Acceptor 17
H-Bond Donor 11
Rotatable Bonds 27

Synonyms

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DTXSID701044004
Q58211689
1632285-66-5

2D Structure

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2D Structure of Bionectriol C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4598 45.98%
Caco-2 - 0.8704 87.04%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7879 78.79%
OATP2B1 inhibitior - 0.8646 86.46%
OATP1B1 inhibitior + 0.8407 84.07%
OATP1B3 inhibitior + 0.9190 91.90%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8829 88.29%
P-glycoprotein inhibitior + 0.7306 73.06%
P-glycoprotein substrate + 0.5293 52.93%
CYP3A4 substrate + 0.6760 67.60%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8933 89.33%
CYP3A4 inhibition - 0.7492 74.92%
CYP2C9 inhibition - 0.8778 87.78%
CYP2C19 inhibition - 0.7938 79.38%
CYP2D6 inhibition - 0.9109 91.09%
CYP1A2 inhibition - 0.8579 85.79%
CYP2C8 inhibition + 0.5660 56.60%
CYP inhibitory promiscuity - 0.9607 96.07%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7528 75.28%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9042 90.42%
Skin irritation - 0.7625 76.25%
Skin corrosion - 0.9593 95.93%
Ames mutagenesis - 0.6091 60.91%
Human Ether-a-go-go-Related Gene inhibition + 0.7003 70.03%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6247 62.47%
skin sensitisation - 0.8896 88.96%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity - 0.5556 55.56%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.5474 54.74%
Acute Oral Toxicity (c) III 0.6239 62.39%
Estrogen receptor binding + 0.8172 81.72%
Androgen receptor binding + 0.5890 58.90%
Thyroid receptor binding + 0.5763 57.63%
Glucocorticoid receptor binding + 0.7811 78.11%
Aromatase binding + 0.5957 59.57%
PPAR gamma + 0.7944 79.44%
Honey bee toxicity - 0.7552 75.52%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.8500 85.00%
Fish aquatic toxicity + 0.8824 88.24%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.88% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.59% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.92% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.92% 85.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.53% 96.47%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.39% 96.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.47% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.09% 91.11%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.06% 97.21%
CHEMBL3401 O75469 Pregnane X receptor 90.68% 94.73%
CHEMBL226 P30542 Adenosine A1 receptor 89.81% 95.93%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.62% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.00% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.06% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.80% 97.09%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 83.12% 87.38%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.70% 82.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.50% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.62% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.37% 95.50%

Plants that contains it

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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

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PubChem 101888805
LOTUS LTS0157823
wikiData Q58211689