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Disydonol A

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 37c5dd40-fed3-4428-9bc4-8dff4d090223
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 2-[(2S)-2-hydroxy-6-methylheptan-2-yl]-5-[[5-(hydroxymethyl)-2-[(2S)-2-hydroxy-6-methylheptan-2-yl]phenoxy]methyl]phenol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H46O5/c1-21(2)9-7-15-29(5,33)25-13-12-24(17-27(25)32)20-35-28-18-23(19-31)11-14-26(28)30(6,34)16-8-10-22(3)4/h11-14,17-18,21-22,31-34H,7-10,15-16,19-20H2,1-6H3/t29-,30-/m0/s1
InChI Key UNABCQHOHCCBEK-KYJUHHDHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46O5
Molecular Weight 486.70 g/mol
Exact Mass 486.33452456 g/mol
Topological Polar Surface Area (TPSA) 90.20 Ų
XlogP 6.50
Atomic LogP (AlogP) 6.53
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 14

Synonyms

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2-[(2S)-2-hydroxy-6-methylheptan-2-yl]-5-[[5-(hydroxymethyl)-2-[(2S)-2-hydroxy-6-methylheptan-2-yl]phenoxy]methyl]phenol
2-((2S)-2-hydroxy-6-methylheptan-2-yl)-5-((5-(hydroxymethyl)-2-((2S)-2-hydroxy-6-methylheptan-2-yl)phenoxy)methyl)phenol
RefChem:135167
CHEMBL1946640
CHEBI:219656

2D Structure

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2D Structure of Disydonol A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9671 96.71%
Caco-2 - 0.6372 63.72%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7885 78.85%
OATP2B1 inhibitior - 0.8560 85.60%
OATP1B1 inhibitior + 0.8879 88.79%
OATP1B3 inhibitior + 0.8931 89.31%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9662 96.62%
P-glycoprotein inhibitior + 0.7593 75.93%
P-glycoprotein substrate + 0.5239 52.39%
CYP3A4 substrate + 0.5642 56.42%
CYP2C9 substrate - 0.6000 60.00%
CYP2D6 substrate - 0.6583 65.83%
CYP3A4 inhibition - 0.6771 67.71%
CYP2C9 inhibition - 0.5717 57.17%
CYP2C19 inhibition - 0.7717 77.17%
CYP2D6 inhibition - 0.9204 92.04%
CYP1A2 inhibition + 0.5598 55.98%
CYP2C8 inhibition + 0.6133 61.33%
CYP inhibitory promiscuity - 0.7054 70.54%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6231 62.31%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.8423 84.23%
Skin irritation - 0.7881 78.81%
Skin corrosion - 0.9572 95.72%
Ames mutagenesis - 0.7537 75.37%
Human Ether-a-go-go-Related Gene inhibition + 0.8478 84.78%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.7809 78.09%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8100 81.00%
Acute Oral Toxicity (c) III 0.7505 75.05%
Estrogen receptor binding + 0.7785 77.85%
Androgen receptor binding + 0.8406 84.06%
Thyroid receptor binding + 0.7131 71.31%
Glucocorticoid receptor binding + 0.7159 71.59%
Aromatase binding + 0.7078 70.78%
PPAR gamma + 0.6927 69.27%
Honey bee toxicity - 0.8245 82.45%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5051 50.51%
Fish aquatic toxicity + 0.9535 95.35%

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 97.91% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.81% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.17% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.53% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.39% 94.45%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 93.32% 97.23%
CHEMBL3524 P56524 Histone deacetylase 4 90.21% 92.97%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.91% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.73% 86.33%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 89.28% 92.68%
CHEMBL3401 O75469 Pregnane X receptor 88.00% 94.73%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.65% 97.29%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.23% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.88% 95.89%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.18% 89.67%
CHEMBL2535 P11166 Glucose transporter 84.36% 98.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.13% 93.56%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.69% 90.24%
CHEMBL1907 P15144 Aminopeptidase N 83.32% 93.31%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.97% 85.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.85% 95.56%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.69% 85.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.63% 91.71%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 81.33% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.07% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.01% 96.95%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 80.79% 94.01%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 80.23% 97.43%

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 57334110
LOTUS LTS0219601
wikiData Q105275849