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Steganone

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 ef893212-3a13-4b79-9ad6-9424d87990fe
Taxonomy Lignans, neolignans and related compounds > Lignan lactones
IUPAC Name (9R,13R)-3,4,5-trimethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaene-10,14-dione
SMILES (Canonical) COC1=C(C(=C2C(=C1)CC3C(COC3=O)C(=O)C4=CC5=C(C=C42)OCO5)OC)OC
SMILES (Isomeric) COC1=C(C(=C2C(=C1)C[C@@H]3[C@H](COC3=O)C(=O)C4=CC5=C(C=C42)OCO5)OC)OC
InChI InChI=1S/C22H20O8/c1-25-17-5-10-4-13-14(8-28-22(13)24)19(23)12-7-16-15(29-9-30-16)6-11(12)18(10)21(27-3)20(17)26-2/h5-7,13-14H,4,8-9H2,1-3H3/t13-,14+/m1/s1
InChI Key KHXMONVQVIGKEN-KGLIPLIRSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C22H20O8
Molecular Weight 412.40 g/mol
Exact Mass 412.11581759 g/mol
Topological Polar Surface Area (TPSA) 89.50 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.64
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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(-)-Steganone
CHEMBL436025
SCHEMBL9951919
NSC721155
NSC-721155
(9R,13R)-3,4,5-trimethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaene-10,14-dione

2D Structure

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2D Structure of Steganone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9857 98.57%
Caco-2 + 0.7724 77.24%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7554 75.54%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9009 90.09%
OATP1B3 inhibitior + 0.9682 96.82%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9300 93.00%
P-glycoprotein inhibitior + 0.6813 68.13%
P-glycoprotein substrate - 0.7663 76.63%
CYP3A4 substrate + 0.6365 63.65%
CYP2C9 substrate - 0.5963 59.63%
CYP2D6 substrate - 0.7966 79.66%
CYP3A4 inhibition + 0.8726 87.26%
CYP2C9 inhibition + 0.8130 81.30%
CYP2C19 inhibition + 0.8866 88.66%
CYP2D6 inhibition - 0.7550 75.50%
CYP1A2 inhibition + 0.5063 50.63%
CYP2C8 inhibition - 0.5904 59.04%
CYP inhibitory promiscuity + 0.7665 76.65%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9343 93.43%
Carcinogenicity (trinary) Non-required 0.4880 48.80%
Eye corrosion - 0.9823 98.23%
Eye irritation - 0.8592 85.92%
Skin irritation - 0.8582 85.82%
Skin corrosion - 0.9705 97.05%
Ames mutagenesis - 0.5754 57.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3939 39.39%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.5451 54.51%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.6582 65.82%
Acute Oral Toxicity (c) III 0.5685 56.85%
Estrogen receptor binding + 0.9165 91.65%
Androgen receptor binding + 0.7247 72.47%
Thyroid receptor binding + 0.6111 61.11%
Glucocorticoid receptor binding + 0.9111 91.11%
Aromatase binding - 0.6069 60.69%
PPAR gamma + 0.7267 72.67%
Honey bee toxicity - 0.7886 78.86%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9929 99.29%

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
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.16% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.99% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.19% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.34% 96.09%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 92.54% 96.86%
CHEMBL261 P00915 Carbonic anhydrase I 91.47% 96.76%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 90.68% 80.96%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.05% 95.56%
CHEMBL2535 P11166 Glucose transporter 89.73% 98.75%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.17% 94.80%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.13% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.34% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.12% 89.00%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 86.40% 82.67%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.70% 94.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.62% 96.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.50% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.23% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.75% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.74% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.86% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.30% 90.71%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.89% 89.50%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.61% 89.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.23% 95.89%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 80.00% 94.03%

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.
Steganotaenia araliacea

Cross-Links

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PubChem 10982518
LOTUS LTS0114102
wikiData Q105141365