PlantaeDB Logo
Login Sign-up

Haplofungin G

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 990883c3-e975-4f04-9968-d6527db5a528
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
IUPAC Name (1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) (E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxodocos-4-enoate
SMILES (Canonical) CCCCCCCCCC(CCCCC(C)CC(C)C=C(C)C(=O)C(C)C(=O)OC(CO)C(C(C(=O)OC)O)O)O
SMILES (Isomeric) CCCCCCCCCC(CCCCC(C)CC(C)/C=C(\C)/C(=O)C(C)C(=O)OC(CO)C(C(C(=O)OC)O)O)O
InChI InChI=1S/C32H58O9/c1-7-8-9-10-11-12-13-17-26(34)18-15-14-16-22(2)19-23(3)20-24(4)28(35)25(5)31(38)41-27(21-33)29(36)30(37)32(39)40-6/h20,22-23,25-27,29-30,33-34,36-37H,7-19,21H2,1-6H3/b24-20+
InChI Key QHPZOAHXDUCMHY-HIXSDJFHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H58O9
Molecular Weight 586.80 g/mol
Exact Mass 586.40808342 g/mol
Topological Polar Surface Area (TPSA) 151.00 Ų
XlogP 7.00
Atomic LogP (AlogP) 4.66
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 24

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Haplofungin G

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8240 82.40%
Caco-2 - 0.8173 81.73%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7878 78.78%
OATP2B1 inhibitior - 0.5781 57.81%
OATP1B1 inhibitior + 0.8756 87.56%
OATP1B3 inhibitior + 0.9268 92.68%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.7091 70.91%
P-glycoprotein inhibitior + 0.6725 67.25%
P-glycoprotein substrate + 0.6114 61.14%
CYP3A4 substrate + 0.6484 64.84%
CYP2C9 substrate - 0.6063 60.63%
CYP2D6 substrate - 0.8927 89.27%
CYP3A4 inhibition - 0.5610 56.10%
CYP2C9 inhibition - 0.7743 77.43%
CYP2C19 inhibition - 0.7819 78.19%
CYP2D6 inhibition - 0.8604 86.04%
CYP1A2 inhibition - 0.7414 74.14%
CYP2C8 inhibition - 0.5568 55.68%
CYP inhibitory promiscuity - 0.9225 92.25%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.7506 75.06%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9050 90.50%
Skin irritation - 0.8284 82.84%
Skin corrosion - 0.9822 98.22%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4508 45.08%
Micronuclear - 0.9000 90.00%
Hepatotoxicity + 0.5024 50.24%
skin sensitisation - 0.8907 89.07%
Respiratory toxicity - 0.6889 68.89%
Reproductive toxicity - 0.9111 91.11%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity + 0.5946 59.46%
Acute Oral Toxicity (c) IV 0.4448 44.48%
Estrogen receptor binding + 0.7278 72.78%
Androgen receptor binding + 0.6674 66.74%
Thyroid receptor binding - 0.6997 69.97%
Glucocorticoid receptor binding + 0.5733 57.33%
Aromatase binding - 0.5000 50.00%
PPAR gamma - 0.5610 56.10%
Honey bee toxicity - 0.7924 79.24%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6035 60.35%
Fish aquatic toxicity + 0.9048 90.48%

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
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 98.31% 97.29%
CHEMBL2581 P07339 Cathepsin D 97.54% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.10% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.16% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.80% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 94.48% 89.63%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.44% 92.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.00% 93.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.93% 100.00%
CHEMBL2885 P07451 Carbonic anhydrase III 90.90% 87.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.78% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.15% 96.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.04% 90.71%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 86.64% 91.81%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.31% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.28% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.04% 94.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.92% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.46% 96.00%
CHEMBL256 P0DMS8 Adenosine A3 receptor 85.16% 95.93%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 84.02% 96.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.51% 82.50%
CHEMBL3401 O75469 Pregnane X receptor 83.47% 94.73%
CHEMBL299 P17252 Protein kinase C alpha 82.97% 98.03%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.75% 91.24%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.93% 89.34%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.45% 96.90%
CHEMBL226 P30542 Adenosine A1 receptor 81.14% 95.93%

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 10196778
LOTUS LTS0161684
wikiData Q77384032