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Algoane

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 77783347-0e02-4367-87d0-60b2e12a17dd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [(1S,2R,4S,5S)-4-bromo-2-[(1S,3S,5R)-3-bromo-5-hydroxy-1,2,2-trimethylcyclopentyl]-5-chloro-2-hydroxy-5-methylcyclohexyl] acetate
SMILES (Canonical) CC(=O)OC1CC(C(CC1(C2(C(CC(C2(C)C)Br)O)C)O)Br)(C)Cl
SMILES (Isomeric) CC(=O)O[C@H]1C[C@]([C@H](C[C@]1([C@@]2([C@@H](C[C@@H](C2(C)C)Br)O)C)O)Br)(C)Cl
InChI InChI=1S/C17H27Br2ClO4/c1-9(21)24-13-8-15(4,20)11(19)7-17(13,23)16(5)12(22)6-10(18)14(16,2)3/h10-13,22-23H,6-8H2,1-5H3/t10-,11-,12+,13-,15-,16+,17-/m0/s1
InChI Key YZHYAKQANFUWDQ-IIVKZSCBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C17H27Br2ClO4
Molecular Weight 490.70 g/mol
Exact Mass 489.99441 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.76
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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[(1S,2R,4S,5S)-4-bromo-2-[(1S,3S,5R)-3-bromo-5-hydroxy-1,2,2-trimethylcyclopentyl]-5-chloro-2-hydroxy-5-methylcyclohexyl] acetate

2D Structure

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2D Structure of Algoane

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9641 96.41%
Caco-2 - 0.5672 56.72%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8030 80.30%
OATP2B1 inhibitior - 0.8568 85.68%
OATP1B1 inhibitior + 0.9247 92.47%
OATP1B3 inhibitior + 0.9093 90.93%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.8371 83.71%
P-glycoprotein inhibitior - 0.8426 84.26%
P-glycoprotein substrate - 0.7772 77.72%
CYP3A4 substrate + 0.6580 65.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8601 86.01%
CYP3A4 inhibition - 0.8358 83.58%
CYP2C9 inhibition - 0.7320 73.20%
CYP2C19 inhibition - 0.7981 79.81%
CYP2D6 inhibition - 0.9233 92.33%
CYP1A2 inhibition - 0.8607 86.07%
CYP2C8 inhibition - 0.8560 85.60%
CYP inhibitory promiscuity - 0.9099 90.99%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8253 82.53%
Carcinogenicity (trinary) Non-required 0.4903 49.03%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9740 97.40%
Skin irritation - 0.6228 62.28%
Skin corrosion - 0.9225 92.25%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5810 58.10%
Micronuclear - 0.7841 78.41%
Hepatotoxicity + 0.5264 52.64%
skin sensitisation - 0.7237 72.37%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.7647 76.47%
Acute Oral Toxicity (c) III 0.5233 52.33%
Estrogen receptor binding + 0.8421 84.21%
Androgen receptor binding + 0.5737 57.37%
Thyroid receptor binding + 0.6551 65.51%
Glucocorticoid receptor binding + 0.6699 66.99%
Aromatase binding + 0.7445 74.45%
PPAR gamma - 0.6057 60.57%
Honey bee toxicity - 0.5843 58.43%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5745 57.45%
Fish aquatic toxicity + 0.9938 99.38%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.20% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.49% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.52% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.20% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.74% 96.38%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.44% 98.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.33% 92.94%
CHEMBL221 P23219 Cyclooxygenase-1 86.04% 90.17%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.29% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.91% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.77% 91.24%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.02% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.89% 86.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.86% 97.21%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.40% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 81.29% 91.19%

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 10648778
LOTUS LTS0026917
wikiData Q105369246