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splenocin A

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 4b7eeef5-23dc-46fd-9a36-eea86d26f190
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives
IUPAC Name [(2R,3S,6S,7R,8R)-8-benzyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate
SMILES (Canonical) CC1C(C(C(=O)OC(C(C(=O)O1)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)CC3=CC=CC=C3)OC(=O)C
SMILES (Isomeric) C[C@H]1[C@@H]([C@H](C(=O)O[C@@H]([C@@H](C(=O)O1)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)CC3=CC=CC=C3)OC(=O)C
InChI InChI=1S/C26H28N2O9/c1-14-21(28-24(32)18-10-7-11-20(22(18)31)27-13-29)26(34)36-15(2)23(37-16(3)30)19(25(33)35-14)12-17-8-5-4-6-9-17/h4-11,13-15,19,21,23,31H,12H2,1-3H3,(H,27,29)(H,28,32)/t14-,15+,19-,21+,23+/m1/s1
InChI Key WPZOHBISGSNJLH-IMYFGAKASA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H28N2O9
Molecular Weight 512.50 g/mol
Exact Mass 512.17948047 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 1.73
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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((2R,3S,6S,7R,8R)-8-benzyl-3-((3-formamido-2-hydroxybenzoyl)amino)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl) acetate
[(2R,3S,6S,7R,8R)-8-benzyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate
N-((2R,3S,6S,7R,8R)-7-(Acetyloxy)-8-benzyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl)-2-hydroxy-3-((hydroxymethylidene)amino)benzene-1-carboximidate
N-[(2R,3S,6S,7R,8R)-7-(Acetyloxy)-8-benzyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidate
RefChem:184974
CHEMBL489449
CHEBI:203833
[(2R,3S,6S,7R,8R)-8-benzyl-3-[(3-ormamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate

2D Structure

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2D Structure of splenocin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7949 79.49%
Caco-2 - 0.7465 74.65%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5572 55.72%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.3785 37.85%
OATP1B3 inhibitior + 0.8611 86.11%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9671 96.71%
P-glycoprotein inhibitior + 0.7669 76.69%
P-glycoprotein substrate + 0.6045 60.45%
CYP3A4 substrate + 0.6351 63.51%
CYP2C9 substrate + 0.8087 80.87%
CYP2D6 substrate - 0.8717 87.17%
CYP3A4 inhibition + 0.5638 56.38%
CYP2C9 inhibition - 0.7706 77.06%
CYP2C19 inhibition - 0.8299 82.99%
CYP2D6 inhibition - 0.9275 92.75%
CYP1A2 inhibition - 0.8657 86.57%
CYP2C8 inhibition + 0.6351 63.51%
CYP inhibitory promiscuity - 0.5113 51.13%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9154 91.54%
Carcinogenicity (trinary) Non-required 0.5933 59.33%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.9519 95.19%
Skin irritation - 0.8642 86.42%
Skin corrosion - 0.9624 96.24%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6622 66.22%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.9127 91.27%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.5683 56.83%
Acute Oral Toxicity (c) III 0.6901 69.01%
Estrogen receptor binding + 0.7595 75.95%
Androgen receptor binding + 0.7231 72.31%
Thyroid receptor binding + 0.5864 58.64%
Glucocorticoid receptor binding + 0.7909 79.09%
Aromatase binding - 0.6047 60.47%
PPAR gamma + 0.7553 75.53%
Honey bee toxicity - 0.7478 74.78%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9455 94.55%

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 97.15% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.39% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.22% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.99% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.43% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 91.62% 94.73%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.41% 89.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.35% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.75% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.87% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.67% 93.00%
CHEMBL1951 P21397 Monoamine oxidase A 83.37% 91.49%
CHEMBL340 P08684 Cytochrome P450 3A4 83.27% 91.19%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 81.82% 81.11%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 81.26% 85.83%

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 42626284
LOTUS LTS0183199
wikiData Q77381214