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Zosteropenilline L

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 c4cc23a4-d0e0-4355-82bc-9abca12d615c
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones > Beta-hydroxy ketones
IUPAC Name 1-[(1R,2S,3R,6S,8aR)-2,3-dihydroxy-6-(hydroxymethyl)-2-methyl-3,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one
SMILES (Canonical) CC1(C(C=C2CC(CCC2C1C(=O)CCO)CO)O)O
SMILES (Isomeric) C[C@]1([C@@H](C=C2C[C@H](CC[C@@H]2[C@H]1C(=O)CCO)CO)O)O
InChI InChI=1S/C15H24O5/c1-15(20)13(19)7-10-6-9(8-17)2-3-11(10)14(15)12(18)4-5-16/h7,9,11,13-14,16-17,19-20H,2-6,8H2,1H3/t9-,11-,13+,14-,15+/m0/s1
InChI Key HVVBDENUHJQLOC-GLLLDNPPSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H24O5
Molecular Weight 284.35 g/mol
Exact Mass 284.16237386 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP -0.80
Atomic LogP (AlogP) 0.01
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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1-[(1R,2S,3R,6S,8aR)-2,3-dihydroxy-6-(hydroxymethyl)-2-methyl-3,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one
1-((1R,2S,3R,6S,8aR)-2,3-dihydroxy-6-(hydroxymethyl)-2-methyl-3,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)-3-hydroxypropan-1-one
RefChem:196268
CHEBI:212385

2D Structure

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2D Structure of Zosteropenilline L

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9643 96.43%
Caco-2 - 0.5919 59.19%
Blood Brain Barrier + 0.5451 54.51%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8709 87.09%
OATP2B1 inhibitior - 0.8571 85.71%
OATP1B1 inhibitior + 0.8892 88.92%
OATP1B3 inhibitior + 0.9215 92.15%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6684 66.84%
BSEP inhibitior - 0.8522 85.22%
P-glycoprotein inhibitior - 0.9432 94.32%
P-glycoprotein substrate - 0.7251 72.51%
CYP3A4 substrate + 0.5380 53.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8161 81.61%
CYP3A4 inhibition - 0.9354 93.54%
CYP2C9 inhibition - 0.8989 89.89%
CYP2C19 inhibition - 0.8192 81.92%
CYP2D6 inhibition - 0.9120 91.20%
CYP1A2 inhibition - 0.8383 83.83%
CYP2C8 inhibition - 0.5851 58.51%
CYP inhibitory promiscuity - 0.9571 95.71%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6223 62.23%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9499 94.99%
Skin irritation - 0.6824 68.24%
Skin corrosion - 0.9581 95.81%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5834 58.34%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.5091 50.91%
skin sensitisation - 0.8279 82.79%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.7016 70.16%
Acute Oral Toxicity (c) III 0.6325 63.25%
Estrogen receptor binding + 0.8211 82.11%
Androgen receptor binding - 0.5560 55.60%
Thyroid receptor binding - 0.5507 55.07%
Glucocorticoid receptor binding + 0.6851 68.51%
Aromatase binding - 0.5580 55.80%
PPAR gamma - 0.6424 64.24%
Honey bee toxicity - 0.8614 86.14%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.8483 84.83%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.63% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.01% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.35% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.90% 97.09%
CHEMBL2581 P07339 Cathepsin D 90.85% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.82% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.45% 91.24%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.00% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.77% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.32% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.29% 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 139590436
LOTUS LTS0173797
wikiData Q105034457