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Samarangenin 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 1afa1756-1abf-4764-9ae3-c944aa0d6a92
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name 3,5,15,16,20,21,22,29,31,33-decahydroxy-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-12-one
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)O)O)O)C8=CC(=C(C(=C8)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)O)O)O)C8=CC(=C(C(=C8)O)O)O
InChI InChI=1S/C37H28O18/c38-12-5-16(40)25-22(6-12)52-35-14-7-21(45)30(48)32(50)36(14)53-23-4-11(3-20(44)29(23)47)37(51)54-24-8-13-15(39)9-17(41)26(27(25)31(35)49)34(13)55-33(24)10-1-18(42)28(46)19(43)2-10/h1-7,9,24,27,31,33,35,38-50H,8H2
InChI Key JENRLNPKDHPCHO-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H28O18
Molecular Weight 760.60 g/mol
Exact Mass 760.12756404 g/mol
Topological Polar Surface Area (TPSA) 317.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.79
H-Bond Acceptor 18
H-Bond Donor 13
Rotatable Bonds 1

Synonyms

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DTXSID401098383
147103-18-2
9H-4,7:20,26-Dimethano-10,14-metheno-20H,26H-tribenzo[e,h,l][1,4,10,14]tetraoxacycloeicosin-9-one, 6,7-dihydro-1,3,12,13,16,17,18,23,25,27-decahydroxy-6-(3,4,5-trihydroxyphenyl)-, (6R,7R,20R,26R,27R)-

2D Structure

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2D Structure of Samarangenin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8266 82.66%
Caco-2 - 0.9210 92.10%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6369 63.69%
OATP2B1 inhibitior - 0.5620 56.20%
OATP1B1 inhibitior + 0.8939 89.39%
OATP1B3 inhibitior - 0.2329 23.29%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9263 92.63%
P-glycoprotein inhibitior + 0.6948 69.48%
P-glycoprotein substrate - 0.5511 55.11%
CYP3A4 substrate + 0.6574 65.74%
CYP2C9 substrate - 0.6083 60.83%
CYP2D6 substrate - 0.7492 74.92%
CYP3A4 inhibition - 0.7572 75.72%
CYP2C9 inhibition - 0.8386 83.86%
CYP2C19 inhibition - 0.8910 89.10%
CYP2D6 inhibition - 0.9650 96.50%
CYP1A2 inhibition - 0.8833 88.33%
CYP2C8 inhibition + 0.8137 81.37%
CYP inhibitory promiscuity - 0.9113 91.13%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6867 68.67%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.8706 87.06%
Skin irritation - 0.5778 57.78%
Skin corrosion - 0.9520 95.20%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8015 80.15%
Micronuclear + 0.8659 86.59%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8030 80.30%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7318 73.18%
Acute Oral Toxicity (c) IV 0.3953 39.53%
Estrogen receptor binding + 0.8005 80.05%
Androgen receptor binding + 0.7859 78.59%
Thyroid receptor binding + 0.5934 59.34%
Glucocorticoid receptor binding + 0.5545 55.45%
Aromatase binding - 0.6239 62.39%
PPAR gamma + 0.6917 69.17%
Honey bee toxicity - 0.7449 74.49%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.8850 88.50%

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 99.67% 91.11%
CHEMBL1929 P47989 Xanthine dehydrogenase 94.73% 96.12%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.35% 93.40%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.73% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 92.31% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.06% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.04% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.18% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.44% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.70% 99.15%
CHEMBL3572 P11597 Cholesteryl ester transfer protein 88.04% 92.67%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 85.69% 96.37%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.23% 90.71%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 84.50% 80.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.00% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.82% 99.17%
CHEMBL2535 P11166 Glucose transporter 83.63% 98.75%
CHEMBL4040 P28482 MAP kinase ERK2 82.86% 83.82%
CHEMBL3820 P35557 Hexokinase type IV 82.48% 91.96%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.53% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.39% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.04% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.72% 95.89%
CHEMBL3194 P02766 Transthyretin 80.62% 90.71%
CHEMBL2581 P07339 Cathepsin D 80.48% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.07% 92.94%

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.
Syzygium aqueum

Cross-Links

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PubChem 85131379
LOTUS LTS0050156
wikiData Q104402111