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Samarangenin 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 4fd7a632-1dab-4668-a1a3-5c8b94b9a0f1
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name [3,5,15,16,20,21,22,29,31-nonahydroxy-12-oxo-9-(3,4,5-trihydroxyphenyl)-8,11,18,26-tetraoxaheptacyclo[23.7.1.16,10.113,17.02,7.019,24.027,32]pentatriaconta-2,4,6,13,15,17(34),19,21,23,27,29,31-dodecaen-33-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C(OC3=C1C(=CC(=C3C4C(C(C5=CC(=C(C(=C5OC6=CC(=CC(=C6O)O)C(=O)O2)O)O)O)OC7=CC(=CC(=C47)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)C9=CC(=C(C(=C9)O)O)O
SMILES (Isomeric) C1C2C(OC3=C1C(=CC(=C3C4C(C(C5=CC(=C(C(=C5OC6=CC(=CC(=C6O)O)C(=O)O2)O)O)O)OC7=CC(=CC(=C47)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)C9=CC(=C(C(=C9)O)O)O
InChI InChI=1S/C44H32O22/c45-15-7-19(47)30-27(8-15)62-41-17-9-26(54)36(58)37(59)40(17)63-28-6-14(5-25(53)35(28)57)43(60)64-29-10-16-18(46)11-20(48)31(39(16)65-38(29)12-1-21(49)33(55)22(50)2-12)32(30)42(41)66-44(61)13-3-23(51)34(56)24(52)4-13/h1-9,11,29,32,38,41-42,45-59H,10H2
InChI Key OLBCNYLXXLYHAI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H32O22
Molecular Weight 912.70 g/mol
Exact Mass 912.13852264 g/mol
Topological Polar Surface Area (TPSA) 384.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 4.77
H-Bond Acceptor 22
H-Bond Donor 15
Rotatable Bonds 3

Synonyms

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DTXSID301098035
147103-19-3
Benzoic acid, 3,4,5-trihydroxy-, (6R,7R,20R,26R,27R)-6,7-dihydro-1,3,12,13,16,17,18,23,25-nonahydroxy-9-oxo-6-(3,4,5-trihydroxyphenyl)-9H-4,7:20,26-dimethano-10,14-metheno-20H,26H-tribenzo[e,h,l][1,4,10,14]tetraoxacycloeicosin-27-yl ester

2D Structure

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2D Structure of Samarangenin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7121 71.21%
Caco-2 - 0.9048 90.48%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6276 62.76%
OATP2B1 inhibitior - 0.7045 70.45%
OATP1B1 inhibitior + 0.7885 78.85%
OATP1B3 inhibitior + 0.9479 94.79%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8938 89.38%
P-glycoprotein inhibitior + 0.7278 72.78%
P-glycoprotein substrate + 0.5352 53.52%
CYP3A4 substrate + 0.6928 69.28%
CYP2C9 substrate - 0.8090 80.90%
CYP2D6 substrate - 0.7769 77.69%
CYP3A4 inhibition - 0.8393 83.93%
CYP2C9 inhibition - 0.8024 80.24%
CYP2C19 inhibition - 0.8085 80.85%
CYP2D6 inhibition - 0.9646 96.46%
CYP1A2 inhibition - 0.9029 90.29%
CYP2C8 inhibition + 0.8733 87.33%
CYP inhibitory promiscuity - 0.9303 93.03%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6672 66.72%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.8775 87.75%
Skin irritation - 0.6964 69.64%
Skin corrosion - 0.9457 94.57%
Ames mutagenesis + 0.6046 60.46%
Human Ether-a-go-go-Related Gene inhibition + 0.8179 81.79%
Micronuclear + 0.8559 85.59%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8758 87.58%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8060 80.60%
Acute Oral Toxicity (c) IV 0.3575 35.75%
Estrogen receptor binding + 0.7905 79.05%
Androgen receptor binding + 0.7959 79.59%
Thyroid receptor binding + 0.5713 57.13%
Glucocorticoid receptor binding + 0.5494 54.94%
Aromatase binding - 0.5925 59.25%
PPAR gamma + 0.7014 70.14%
Honey bee toxicity - 0.7177 71.77%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9277 92.77%

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 99.54% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.41% 91.49%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.10% 95.17%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.33% 93.40%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.94% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.84% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.87% 86.33%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 91.81% 97.31%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 91.80% 83.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.51% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.22% 96.09%
CHEMBL3194 P02766 Transthyretin 90.11% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.09% 89.00%
CHEMBL1929 P47989 Xanthine dehydrogenase 88.73% 96.12%
CHEMBL3820 P35557 Hexokinase type IV 88.49% 91.96%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.57% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.01% 95.56%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.77% 95.78%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.54% 99.15%
CHEMBL236 P41143 Delta opioid receptor 85.16% 99.35%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 84.96% 96.37%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.19% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.16% 95.89%
CHEMBL2581 P07339 Cathepsin D 83.03% 98.95%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.91% 94.42%
CHEMBL4302 P08183 P-glycoprotein 1 81.73% 92.98%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.02% 92.62%
CHEMBL3572 P11597 Cholesteryl ester transfer protein 80.63% 92.67%

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.
Limonium sinense
Syzygium aqueum

Cross-Links

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PubChem 85150444
LOTUS LTS0100505
wikiData Q105193880