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Actinofuranone H

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 7225c1e3-bfde-4a24-80a6-918ba6b8792b
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
IUPAC Name 2-hydroxy-2-(1-hydroxyethyl)-4-methyl-5-[(2R,5E,7E,9R,10R,11E)-2,4,10-trihydroxy-9,11-dimethyltetradeca-5,7,11-trienyl]furan-3-one
SMILES (Canonical) CCC=C(C)C(C(C)C=CC=CC(CC(CC1=C(C(=O)C(O1)(C(C)O)O)C)O)O)O
SMILES (Isomeric) CC/C=C(\C)/[C@@H]([C@H](C)/C=C/C=C/C(C[C@H](CC1=C(C(=O)C(O1)(C(C)O)O)C)O)O)O
InChI InChI=1S/C23H36O7/c1-6-9-14(2)21(27)15(3)10-7-8-11-18(25)12-19(26)13-20-16(4)22(28)23(29,30-20)17(5)24/h7-11,15,17-19,21,24-27,29H,6,12-13H2,1-5H3/b10-7+,11-8+,14-9+/t15-,17?,18?,19-,21+,23?/m1/s1
InChI Key RKGIVDSECAAVSG-CPVHZPDESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C23H36O7
Molecular Weight 424.50 g/mol
Exact Mass 424.24610348 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 1.90
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 11

Synonyms

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2-hydroxy-2-(1-hydroxyethyl)-4-methyl-5-((2R,5E,7E,9R,10R,11E)-2,4,10-trihydroxy-9,11-dimethyltetradeca-5,7,11-trienyl)furan-3-one
2-hydroxy-2-(1-hydroxyethyl)-4-methyl-5-[(2R,5E,7E,9R,10R,11E)-2,4,10-trihydroxy-9,11-dimethyltetradeca-5,7,11-trienyl]furan-3-one
RefChem:109512
CHEBI:216685
2-hydroxy-2-(1-hydroxyethyl)-4-methyl-5-[(2R,5E,7E,9R,10R,11E)-2,4,10-trihydroxy-9,11-dimethyltetradeca-5,7,11-trienyl]uran-3-one

2D Structure

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2D Structure of Actinofuranone H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8014 80.14%
Caco-2 - 0.7190 71.90%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5462 54.62%
OATP2B1 inhibitior - 0.8581 85.81%
OATP1B1 inhibitior + 0.8681 86.81%
OATP1B3 inhibitior + 0.9596 95.96%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.6381 63.81%
P-glycoprotein inhibitior - 0.5844 58.44%
P-glycoprotein substrate - 0.6558 65.58%
CYP3A4 substrate + 0.5743 57.43%
CYP2C9 substrate - 0.8107 81.07%
CYP2D6 substrate - 0.8609 86.09%
CYP3A4 inhibition - 0.8065 80.65%
CYP2C9 inhibition - 0.8498 84.98%
CYP2C19 inhibition - 0.7135 71.35%
CYP2D6 inhibition - 0.9233 92.33%
CYP1A2 inhibition - 0.8544 85.44%
CYP2C8 inhibition - 0.7434 74.34%
CYP inhibitory promiscuity - 0.8301 83.01%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5757 57.57%
Eye corrosion - 0.9768 97.68%
Eye irritation - 0.9707 97.07%
Skin irritation - 0.5546 55.46%
Skin corrosion - 0.8774 87.74%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6925 69.25%
Micronuclear - 0.6541 65.41%
Hepatotoxicity + 0.7053 70.53%
skin sensitisation - 0.7635 76.35%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.6984 69.84%
Acute Oral Toxicity (c) III 0.5203 52.03%
Estrogen receptor binding + 0.6056 60.56%
Androgen receptor binding + 0.5759 57.59%
Thyroid receptor binding + 0.5413 54.13%
Glucocorticoid receptor binding + 0.6459 64.59%
Aromatase binding + 0.5669 56.69%
PPAR gamma + 0.5351 53.51%
Honey bee toxicity - 0.8318 83.18%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity + 0.7726 77.26%

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 98.18% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.07% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 93.87% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.17% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.39% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 89.10% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.51% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.73% 96.47%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.90% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.84% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.70% 95.56%

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 146684186
LOTUS LTS0045456
wikiData Q105238424