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Satosporin B

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 145e81b3-762f-4438-8d3d-757eb3eae89b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name (1R,2R,3S,5R,7R,9S,10R,11S,13R,14R)-3,5,9,11,13-pentamethyl-14-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatricyclo[8.6.0.02,7]hexadecane-8,16-dione
SMILES (Canonical) CC1CC(C2C(C1)C(=O)C(C3C2C(=O)OC(C(CC3C)C)C(C)OC4C(C(C(C(O4)CO)O)O)O)C)C
SMILES (Isomeric) C[C@@H]1C[C@@H]([C@@H]2[C@@H](C1)C(=O)[C@H]([C@@H]3[C@H]2C(=O)O[C@H]([C@@H](C[C@@H]3C)C)C(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)C
InChI InChI=1S/C28H46O9/c1-11-7-12(2)20-17(8-11)22(30)15(5)19-13(3)9-14(4)26(37-27(34)21(19)20)16(6)35-28-25(33)24(32)23(31)18(10-29)36-28/h11-21,23-26,28-29,31-33H,7-10H2,1-6H3/t11-,12+,13+,14-,15+,16?,17-,18-,19-,20-,21-,23-,24+,25-,26-,28-/m1/s1
InChI Key JUZUGBNXCZRITH-BWZURGCQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H46O9
Molecular Weight 526.70 g/mol
Exact Mass 526.31418304 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 1.53
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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(1R,2R,3S,5R,7R,9S,10R,11S,13R,14R)-3,5,9,11,13-pentamethyl-14-(1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyethyl)-15-oxatricyclo(8.6.0.02,7)hexadecane-8,16-dione
(1R,2R,3S,5R,7R,9S,10R,11S,13R,14R)-3,5,9,11,13-pentamethyl-14-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatricyclo[8.6.0.02,7]hexadecane-8,16-dione
RefChem:181501
CHEBI:224222

2D Structure

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2D Structure of Satosporin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7626 76.26%
Caco-2 - 0.8492 84.92%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7121 71.21%
OATP2B1 inhibitior - 0.8610 86.10%
OATP1B1 inhibitior + 0.8624 86.24%
OATP1B3 inhibitior + 0.9155 91.55%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.8549 85.49%
P-glycoprotein inhibitior - 0.5795 57.95%
P-glycoprotein substrate - 0.6339 63.39%
CYP3A4 substrate + 0.6422 64.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8885 88.85%
CYP3A4 inhibition - 0.9046 90.46%
CYP2C9 inhibition - 0.9374 93.74%
CYP2C19 inhibition - 0.9407 94.07%
CYP2D6 inhibition - 0.9608 96.08%
CYP1A2 inhibition - 0.8889 88.89%
CYP2C8 inhibition - 0.8092 80.92%
CYP inhibitory promiscuity - 0.9626 96.26%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7246 72.46%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9362 93.62%
Skin irritation - 0.8417 84.17%
Skin corrosion - 0.9683 96.83%
Ames mutagenesis - 0.6745 67.45%
Human Ether-a-go-go-Related Gene inhibition - 0.5754 57.54%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.9359 93.59%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.6842 68.42%
Acute Oral Toxicity (c) III 0.5805 58.05%
Estrogen receptor binding + 0.6453 64.53%
Androgen receptor binding + 0.5302 53.02%
Thyroid receptor binding - 0.5598 55.98%
Glucocorticoid receptor binding - 0.5645 56.45%
Aromatase binding + 0.5248 52.48%
PPAR gamma + 0.5227 52.27%
Honey bee toxicity - 0.6188 61.88%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.7247 72.47%

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 96.56% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.40% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.54% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.28% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.01% 97.09%
CHEMBL220 P22303 Acetylcholinesterase 92.92% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.06% 86.92%
CHEMBL4040 P28482 MAP kinase ERK2 87.88% 83.82%
CHEMBL2581 P07339 Cathepsin D 86.26% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.16% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.95% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 82.90% 94.73%
CHEMBL5255 O00206 Toll-like receptor 4 80.57% 92.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.19% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 80.17% 95.93%

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 102098106
LOTUS LTS0021072
wikiData Q77573658