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9-hydroxyxeniolide-F

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 7a6bb38e-3e84-4c61-b7c1-f8ae2466e10b
Taxonomy Organoheterocyclic compounds > Lactones > Delta valerolactones
IUPAC Name (4Z,4aS,8R,9R,11aR)-8,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-3-one
SMILES (Canonical) CC(C)(C=CC=C1C2CCC(=C)C(C(CC(=C)C2COC1=O)O)O)O
SMILES (Isomeric) CC(C)(/C=C/C=C\1/[C@H]2CCC(=C)[C@H]([C@@H](CC(=C)[C@@H]2COC1=O)O)O)O
InChI InChI=1S/C20H28O5/c1-12-7-8-14-15(6-5-9-20(3,4)24)19(23)25-11-16(14)13(2)10-17(21)18(12)22/h5-6,9,14,16-18,21-22,24H,1-2,7-8,10-11H2,3-4H3/b9-5+,15-6-/t14-,16+,17-,18-/m1/s1
InChI Key DFVRPHGROBFFBS-KORXDNNLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H28O5
Molecular Weight 348.40 g/mol
Exact Mass 348.19367399 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 2.05
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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9-Hydroxyxeniolide F
(4Z,4aS,8R,9R,11aR)-8,9-dihydroxy-4-((E)-4-hydroxy-4-methylpent-2-enylidene)-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona(c)pyran-3-one
(4Z,4As,8R,9R,11aR)-8,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-3-one
RefChem:107975
(4E,4aS,8R,9R,11aR)-8,9-dihydroxy-4-((E)-4-hydroxy-4-methylpent-2-enylidene)-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona(c)pyran-3-one
437710-62-8
CHEMBL494430

2D Structure

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2D Structure of 9-hydroxyxeniolide-F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9028 90.28%
Caco-2 - 0.6207 62.07%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8932 89.32%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8533 85.33%
OATP1B3 inhibitior + 0.9479 94.79%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6888 68.88%
BSEP inhibitior + 0.5952 59.52%
P-glycoprotein inhibitior - 0.8122 81.22%
P-glycoprotein substrate - 0.7318 73.18%
CYP3A4 substrate + 0.6098 60.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8797 87.97%
CYP3A4 inhibition - 0.9240 92.40%
CYP2C9 inhibition - 0.8901 89.01%
CYP2C19 inhibition - 0.8006 80.06%
CYP2D6 inhibition - 0.8674 86.74%
CYP1A2 inhibition - 0.7987 79.87%
CYP2C8 inhibition - 0.6999 69.99%
CYP inhibitory promiscuity - 0.9772 97.72%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6791 67.91%
Eye corrosion - 0.9792 97.92%
Eye irritation - 0.9006 90.06%
Skin irritation - 0.6791 67.91%
Skin corrosion - 0.9333 93.33%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6902 69.02%
Micronuclear - 0.7800 78.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.7280 72.80%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.5823 58.23%
Acute Oral Toxicity (c) III 0.6190 61.90%
Estrogen receptor binding + 0.6298 62.98%
Androgen receptor binding - 0.5611 56.11%
Thyroid receptor binding + 0.5814 58.14%
Glucocorticoid receptor binding + 0.6459 64.59%
Aromatase binding - 0.6436 64.36%
PPAR gamma + 0.5655 56.55%
Honey bee toxicity - 0.8152 81.52%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9140 91.40%

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 96.71% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.47% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.22% 97.25%
CHEMBL1951 P21397 Monoamine oxidase A 92.82% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.63% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.12% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.38% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.60% 85.14%
CHEMBL1902 P62942 FK506-binding protein 1A 87.18% 97.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.84% 97.09%
CHEMBL1977 P11473 Vitamin D receptor 86.62% 99.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.31% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.21% 99.23%

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 11110845
LOTUS LTS0226202
wikiData Q105103834