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Zosteropenilline E

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 83896b15-82de-4ac3-8e2d-072733993f4c
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
IUPAC Name (4aR,5S,6R,6aR,7R,8S,10aS,10bR)-5,6,7-trihydroxy-4a,8-dimethyl-3,5,6,6a,7,8,9,10,10a,10b-decahydro-2H-benzo[f]chromen-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H24O5/c1-7-3-4-8-10(12(7)17)13(18)14(19)15(2)11(8)9(16)5-6-20-15/h7-8,10-14,17-19H,3-6H2,1-2H3/t7-,8-,10+,11-,12+,13+,14-,15+/m0/s1
InChI Key YTNJAFPSFOXFGG-NRZOJRDLSA-N
Popularity 2 references 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) 87.00 Ų
XlogP -0.30
Atomic LogP (AlogP) 0.11
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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(4aR,5S,6R,6aR,7R,8S,10aS,10bR)-5,6,7-trihydroxy-4a,8-dimethyl-3,5,6,6a,7,8,9,10,10a,10b-decahydro-2H-benzo(f)chromen-1-one
(4aR,5S,6R,6aR,7R,8S,10aS,10bR)-5,6,7-trihydroxy-4a,8-dimethyl-3,5,6,6a,7,8,9,10,10a,10b-decahydro-2H-benzo[f]chromen-1-one
RefChem:196261
CHEBI:212414
(4aR,5S,6R,6aR,7R,8S,10aS,10bR)-5,6,7-trihydroxy-4a,8-dimethyl-3,5,6,6a,7,8,9,10,10a,10b-decahydro-2H-benzo[]chromen-1-one

2D Structure

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2D Structure of Zosteropenilline E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7601 76.01%
Caco-2 - 0.5654 56.54%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.7569 75.69%
OATP2B1 inhibitior - 0.8546 85.46%
OATP1B1 inhibitior + 0.9314 93.14%
OATP1B3 inhibitior + 0.9596 95.96%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8287 82.87%
BSEP inhibitior - 0.9045 90.45%
P-glycoprotein inhibitior - 0.9436 94.36%
P-glycoprotein substrate - 0.8514 85.14%
CYP3A4 substrate + 0.6023 60.23%
CYP2C9 substrate - 0.6318 63.18%
CYP2D6 substrate - 0.7643 76.43%
CYP3A4 inhibition - 0.8242 82.42%
CYP2C9 inhibition - 0.9097 90.97%
CYP2C19 inhibition - 0.9274 92.74%
CYP2D6 inhibition - 0.9466 94.66%
CYP1A2 inhibition - 0.6157 61.57%
CYP2C8 inhibition - 0.8574 85.74%
CYP inhibitory promiscuity - 0.9750 97.50%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6795 67.95%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9604 96.04%
Skin irritation - 0.6807 68.07%
Skin corrosion - 0.9182 91.82%
Ames mutagenesis - 0.6760 67.60%
Human Ether-a-go-go-Related Gene inhibition - 0.7154 71.54%
Micronuclear - 0.8700 87.00%
Hepatotoxicity + 0.6699 66.99%
skin sensitisation - 0.8828 88.28%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity + 0.4602 46.02%
Acute Oral Toxicity (c) III 0.5904 59.04%
Estrogen receptor binding - 0.4929 49.29%
Androgen receptor binding - 0.5496 54.96%
Thyroid receptor binding + 0.5593 55.93%
Glucocorticoid receptor binding + 0.6474 64.74%
Aromatase binding - 0.7192 71.92%
PPAR gamma - 0.6107 61.07%
Honey bee toxicity - 0.8448 84.48%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.7019 70.19%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.25% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.66% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.73% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.24% 96.09%
CHEMBL2581 P07339 Cathepsin D 88.66% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.14% 96.77%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.68% 97.25%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.33% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.56% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.31% 89.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.66% 94.80%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.36% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.24% 97.09%

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 139590441
LOTUS LTS0001006
wikiData Q105361755