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Dihydrobacillaene

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 d69588ff-9409-4edc-a897-65d91f7c5359
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
IUPAC Name (3E,5E,7Z)-8-[[(4Z,6Z,8E,10E,12Z)-3-hydroxy-16-[(2-hydroxy-4-methylpentanoyl)amino]-4,9-dimethylhexadeca-4,6,8,10,12-pentaenoyl]amino]-2-methylnona-3,5,7-trienoic acid
SMILES (Canonical) CC(C)CC(C(=O)NCCCC=CC=CC(=CC=CC=C(C)C(CC(=O)NC(=CC=CC=CC(C)C(=O)O)C)O)C)O
SMILES (Isomeric) CC(C)CC(C(=O)NCCC/C=C\C=C\C(=C\C=C/C=C(/C)\C(CC(=O)N/C(=C\C=C\C=C\C(C)C(=O)O)/C)O)\C)O
InChI InChI=1S/C34H50N2O6/c1-25(2)23-31(38)33(40)35-22-16-9-7-8-11-17-26(3)18-14-15-19-27(4)30(37)24-32(39)36-29(6)21-13-10-12-20-28(5)34(41)42/h7-8,10-15,17-21,25,28,30-31,37-38H,9,16,22-24H2,1-6H3,(H,35,40)(H,36,39)(H,41,42)/b8-7-,13-10+,15-14-,17-11+,20-12+,26-18+,27-19-,29-21-
InChI Key VGZNPOHVJNZAOU-OISZERLPSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C34H50N2O6
Molecular Weight 582.80 g/mol
Exact Mass 582.36688732 g/mol
Topological Polar Surface Area (TPSA) 136.00 Ų
XlogP 6.20
Atomic LogP (AlogP) 5.46
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 19

Synonyms

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CHEMBL4469664

2D Structure

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2D Structure of Dihydrobacillaene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5431 54.31%
Caco-2 - 0.8339 83.39%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7992 79.92%
OATP2B1 inhibitior + 0.7136 71.36%
OATP1B1 inhibitior + 0.8562 85.62%
OATP1B3 inhibitior + 0.9176 91.76%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9894 98.94%
P-glycoprotein inhibitior + 0.7664 76.64%
P-glycoprotein substrate + 0.7539 75.39%
CYP3A4 substrate + 0.6539 65.39%
CYP2C9 substrate - 0.5928 59.28%
CYP2D6 substrate - 0.8830 88.30%
CYP3A4 inhibition - 0.9076 90.76%
CYP2C9 inhibition - 0.7971 79.71%
CYP2C19 inhibition - 0.8495 84.95%
CYP2D6 inhibition - 0.8926 89.26%
CYP1A2 inhibition - 0.8798 87.98%
CYP2C8 inhibition - 0.6862 68.62%
CYP inhibitory promiscuity - 0.9424 94.24%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6381 63.81%
Eye corrosion - 0.9828 98.28%
Eye irritation - 0.9359 93.59%
Skin irritation - 0.8037 80.37%
Skin corrosion - 0.9533 95.33%
Ames mutagenesis - 0.5937 59.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7241 72.41%
Micronuclear + 0.5500 55.00%
Hepatotoxicity + 0.5550 55.50%
skin sensitisation - 0.8393 83.93%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity - 0.7438 74.38%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.7506 75.06%
Acute Oral Toxicity (c) III 0.5899 58.99%
Estrogen receptor binding + 0.7634 76.34%
Androgen receptor binding + 0.5764 57.64%
Thyroid receptor binding + 0.6255 62.55%
Glucocorticoid receptor binding + 0.7622 76.22%
Aromatase binding + 0.5673 56.73%
PPAR gamma + 0.6993 69.93%
Honey bee toxicity - 0.8542 85.42%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity - 0.4027 40.27%

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 99.41% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 96.91% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.32% 91.11%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 94.62% 97.34%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.82% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 93.37% 90.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.06% 97.21%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.45% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.91% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.18% 93.56%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 88.12% 92.29%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 87.73% 80.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.53% 96.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.20% 96.47%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.52% 97.29%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.32% 89.50%
CHEMBL2514 O95665 Neurotensin receptor 2 86.04% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.79% 100.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.79% 100.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.57% 85.31%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.49% 95.71%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 84.39% 92.32%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.65% 89.34%
CHEMBL268 P43235 Cathepsin K 83.13% 96.85%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.00% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.29% 98.75%
CHEMBL1255126 O15151 Protein Mdm4 80.87% 90.20%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.63% 95.50%
CHEMBL1075317 P61964 WD repeat-containing protein 5 80.16% 96.33%

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 44227768
LOTUS LTS0017276
wikiData Q105286245