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Hawaiienol D

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 88b8eda1-50b1-47b7-8b1c-484cb879ca83
Taxonomy Benzenoids > Phenol ethers > Anisoles
IUPAC Name (2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxy-2,5-bis(4-methoxyphenyl)cyclohexan-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H22O8/c1-27-13-7-3-11(4-8-13)19(25)15(21)17(23)20(26,18(24)16(19)22)12-5-9-14(28-2)10-6-12/h3-10,15-17,21-23,25-26H,1-2H3/t15-,16-,17-,19-,20-/m1/s1
InChI Key LMDBAABIEZZESD-UNNPPQAFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H22O8
Molecular Weight 390.40 g/mol
Exact Mass 390.13146766 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -0.56
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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CHEMBL4203596

2D Structure

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2D Structure of Hawaiienol D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9468 94.68%
Caco-2 - 0.6948 69.48%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.8610 86.10%
OATP2B1 inhibitior - 0.7148 71.48%
OATP1B1 inhibitior + 0.9309 93.09%
OATP1B3 inhibitior + 0.9499 94.99%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7050 70.50%
P-glycoprotein inhibitior - 0.6289 62.89%
P-glycoprotein substrate - 0.9335 93.35%
CYP3A4 substrate - 0.5067 50.67%
CYP2C9 substrate - 0.7929 79.29%
CYP2D6 substrate - 0.7078 70.78%
CYP3A4 inhibition - 0.5640 56.40%
CYP2C9 inhibition - 0.6997 69.97%
CYP2C19 inhibition - 0.7341 73.41%
CYP2D6 inhibition - 0.9306 93.06%
CYP1A2 inhibition - 0.6783 67.83%
CYP2C8 inhibition - 0.9426 94.26%
CYP inhibitory promiscuity - 0.6593 65.93%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7934 79.34%
Carcinogenicity (trinary) Non-required 0.5873 58.73%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.6410 64.10%
Skin irritation - 0.7396 73.96%
Skin corrosion - 0.9042 90.42%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4843 48.43%
Micronuclear + 0.5700 57.00%
Hepatotoxicity + 0.5215 52.15%
skin sensitisation - 0.8265 82.65%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity - 0.5111 51.11%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity - 0.6102 61.02%
Acute Oral Toxicity (c) III 0.8557 85.57%
Estrogen receptor binding + 0.7588 75.88%
Androgen receptor binding + 0.8068 80.68%
Thyroid receptor binding + 0.6447 64.47%
Glucocorticoid receptor binding + 0.6480 64.80%
Aromatase binding + 0.7062 70.62%
PPAR gamma + 0.6943 69.43%
Honey bee toxicity - 0.9294 92.94%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9547 95.47%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.67% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 94.29% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.84% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.64% 96.09%
CHEMBL4208 P20618 Proteasome component C5 89.61% 90.00%
CHEMBL2581 P07339 Cathepsin D 83.07% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.58% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.46% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.28% 94.45%

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 139590080
LOTUS LTS0038560
wikiData Q105153874