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Hawaiienol C

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 97adb81f-61e3-43d5-bd04-919c7d60563c
Taxonomy Benzenoids > Phenol ethers > Anisoles
IUPAC Name (2S,3S,5S,6S)-1,4-bis(4-methoxyphenyl)-7-oxabicyclo[2.2.1]heptane-2,3,5,6-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H22O7/c1-25-13-7-3-11(4-8-13)19-15(21)17(23)20(27-19,18(24)16(19)22)12-5-9-14(26-2)10-6-12/h3-10,15-18,21-24H,1-2H3/t15-,16-,17-,18-,19?,20?/m0/s1
InChI Key SOOFHQDWPGSKDQ-ZLHCHQMRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H22O7
Molecular Weight 374.40 g/mol
Exact Mass 374.13655304 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP -0.20
Atomic LogP (AlogP) 0.28
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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CHEMBL4215274

2D Structure

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2D Structure of Hawaiienol C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8920 89.20%
Caco-2 - 0.6491 64.91%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6502 65.02%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9340 93.40%
OATP1B3 inhibitior + 0.9504 95.04%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.5180 51.80%
P-glycoprotein inhibitior - 0.5594 55.94%
P-glycoprotein substrate - 0.9519 95.19%
CYP3A4 substrate - 0.5659 56.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6898 68.98%
CYP3A4 inhibition + 0.5847 58.47%
CYP2C9 inhibition - 0.6977 69.77%
CYP2C19 inhibition - 0.5954 59.54%
CYP2D6 inhibition - 0.8460 84.60%
CYP1A2 inhibition - 0.7634 76.34%
CYP2C8 inhibition - 0.8640 86.40%
CYP inhibitory promiscuity + 0.7316 73.16%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.3836 38.36%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.5747 57.47%
Skin irritation - 0.7742 77.42%
Skin corrosion - 0.9096 90.96%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6130 61.30%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.5907 59.07%
skin sensitisation - 0.8437 84.37%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.4861 48.61%
Acute Oral Toxicity (c) III 0.7162 71.62%
Estrogen receptor binding + 0.7854 78.54%
Androgen receptor binding + 0.7342 73.42%
Thyroid receptor binding + 0.6707 67.07%
Glucocorticoid receptor binding + 0.5439 54.39%
Aromatase binding + 0.7123 71.23%
PPAR gamma + 0.7724 77.24%
Honey bee toxicity - 0.9749 97.49%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9018 90.18%

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 96.04% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.67% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.89% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.51% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.67% 95.89%
CHEMBL4208 P20618 Proteasome component C5 81.52% 90.00%

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 139590079
LOTUS LTS0055701
wikiData Q105257067