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Stemphyltoxin III

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 7e7ec1d2-08a0-4574-9f6b-15365852284b
Taxonomy Benzenoids > Perylenequinones
IUPAC Name (10R,11S,12R,14R)-5,10,17-trihydroxy-13-oxahexacyclo[9.8.1.12,6.012,14.016,20.010,21]henicosa-1(20),2(21),3,5,8,16,18-heptaene-7,15-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H12O6/c21-9-4-2-8-7-1-3-10(22)14-12(7)16(18-19(26-18)17(14)24)20(25)6-5-11(23)13(9)15(8)20/h1-6,16,18-19,21-22,25H/t16-,18+,19-,20-/m0/s1
InChI Key OXZKROMWFXHLSV-RNQOJCNYSA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C20H12O6
Molecular Weight 348.30 g/mol
Exact Mass 348.06338810 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 1.77
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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(10R,11S,12R,14R)-5,10,17-trihydroxy-13-oxahexacyclo(9.8.1.12,6.012,14.016,20.010,21)henicosa-1(20),2(21),3,5,8,16,18-heptaene-7,15-dione
(10R,11S,12R,14R)-5,10,17-trihydroxy-13-oxahexacyclo[9.8.1.12,6.012,14.016,20.010,21]henicosa-1(20),2(21),3,5,8,16,18-heptaene-7,15-dione
Perylo(1,2-b)oxirene-7,11-dione, 7a,8a,8b,8c-tetrahydro-1,6,8c-trihydroxy-, (7aR-(7aalpha,8aalpha,8bbeta,8calpha))-
RefChem:932221
102694-32-6
3,6a,10-trihydroxy-4,9-dioxo-4,6a,6b,7,8,9-hexahydro-7,8-epoxyperylene
CHEBI:199073

2D Structure

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2D Structure of Stemphyltoxin III

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9832 98.32%
Caco-2 - 0.8101 81.01%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.6270 62.70%
OATP2B1 inhibitior - 0.5705 57.05%
OATP1B1 inhibitior + 0.9170 91.70%
OATP1B3 inhibitior + 0.9470 94.70%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.7500 75.00%
P-glycoprotein inhibitior - 0.8021 80.21%
P-glycoprotein substrate - 0.7783 77.83%
CYP3A4 substrate + 0.5938 59.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8622 86.22%
CYP3A4 inhibition - 0.7887 78.87%
CYP2C9 inhibition - 0.6061 60.61%
CYP2C19 inhibition - 0.6783 67.83%
CYP2D6 inhibition - 0.8734 87.34%
CYP1A2 inhibition - 0.7547 75.47%
CYP2C8 inhibition - 0.6563 65.63%
CYP inhibitory promiscuity - 0.7002 70.02%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9443 94.43%
Carcinogenicity (trinary) Non-required 0.5048 50.48%
Eye corrosion - 0.9831 98.31%
Eye irritation + 0.7416 74.16%
Skin irritation - 0.5191 51.91%
Skin corrosion - 0.9370 93.70%
Ames mutagenesis + 0.9700 97.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8428 84.28%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.6768 67.68%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.8329 83.29%
Acute Oral Toxicity (c) III 0.3790 37.90%
Estrogen receptor binding - 0.4917 49.17%
Androgen receptor binding + 0.6705 67.05%
Thyroid receptor binding - 0.6284 62.84%
Glucocorticoid receptor binding + 0.7582 75.82%
Aromatase binding - 0.6185 61.85%
PPAR gamma + 0.7396 73.96%
Honey bee toxicity - 0.8816 88.16%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9764 97.64%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.82% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 93.94% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.00% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.48% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.23% 89.00%
CHEMBL2581 P07339 Cathepsin D 88.18% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.15% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.42% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.31% 93.40%
CHEMBL4530 P00488 Coagulation factor XIII 81.82% 96.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.76% 83.10%

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 102335564
LOTUS LTS0235880
wikiData Q75064252