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Harzianolide

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 2351974b-9cb5-4ae2-b7b9-56509f3aad49
Taxonomy Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
IUPAC Name 3-[(2E,4E)-hexa-2,4-dienyl]-4-(2-hydroxypropyl)-2H-furan-5-one
SMILES (Canonical) CC=CC=CCC1=C(C(=O)OC1)CC(C)O
SMILES (Isomeric) C/C=C/C=C/CC1=C(C(=O)OC1)CC(C)O
InChI InChI=1S/C13H18O3/c1-3-4-5-6-7-11-9-16-13(15)12(11)8-10(2)14/h3-6,10,14H,7-9H2,1-2H3/b4-3+,6-5+
InChI Key KELRJXQJITUJOU-VNKDHWASSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C13H18O3
Molecular Weight 222.28 g/mol
Exact Mass 222.125594432 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.13
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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rac-Harzianolide
911809-23-9
CHEMBL2251566
SCHEMBL18270614
3-[(2E,4E)-hexa-2,4-dienyl]-4-(2-hydroxypropyl)-2H-furan-5-one

2D Structure

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2D Structure of Harzianolide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9938 99.38%
Caco-2 + 0.8447 84.47%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7953 79.53%
OATP2B1 inhibitior - 0.8534 85.34%
OATP1B1 inhibitior + 0.9029 90.29%
OATP1B3 inhibitior + 0.9633 96.33%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.7438 74.38%
P-glycoprotein inhibitior - 0.9718 97.18%
P-glycoprotein substrate - 0.8894 88.94%
CYP3A4 substrate - 0.5808 58.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8670 86.70%
CYP3A4 inhibition - 0.9137 91.37%
CYP2C9 inhibition - 0.9342 93.42%
CYP2C19 inhibition - 0.8696 86.96%
CYP2D6 inhibition - 0.9400 94.00%
CYP1A2 inhibition - 0.8388 83.88%
CYP2C8 inhibition - 0.9740 97.40%
CYP inhibitory promiscuity - 0.8871 88.71%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8844 88.44%
Carcinogenicity (trinary) Non-required 0.6437 64.37%
Eye corrosion - 0.9138 91.38%
Eye irritation - 0.9027 90.27%
Skin irritation - 0.6510 65.10%
Skin corrosion - 0.9125 91.25%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4360 43.60%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.7125 71.25%
skin sensitisation - 0.6071 60.71%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity - 0.6000 60.00%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity + 0.6192 61.92%
Acute Oral Toxicity (c) III 0.6418 64.18%
Estrogen receptor binding - 0.8721 87.21%
Androgen receptor binding + 0.5510 55.10%
Thyroid receptor binding - 0.8183 81.83%
Glucocorticoid receptor binding - 0.6395 63.95%
Aromatase binding - 0.7777 77.77%
PPAR gamma - 0.5122 51.22%
Honey bee toxicity - 0.9548 95.48%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.8000 80.00%
Fish aquatic toxicity + 0.9145 91.45%

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 96.17% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.59% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 91.46% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.53% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.79% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.10% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.43% 94.45%

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 15719532
LOTUS LTS0060650
wikiData Q77385291