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Sorocein 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 6d0a425f-dcf6-4aba-97b8-68f23b2c82ab
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavans > 3-prenylated flavans
IUPAC Name 17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-1-(5-hydroxy-2,2-dimethylchromen-8-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H34O8/c1-20-14-27-25-9-8-24(41)19-33(25)45-39(29-10-11-30(42)26-12-13-38(2,3)47-37(26)29)36(27)28(15-20)35-32(44)16-21(17-34(35)46-39)4-5-22-6-7-23(40)18-31(22)43/h4-13,15-19,27-28,36,40-44H,14H2,1-3H3/b5-4+
InChI Key YSIMPAVIBIIDOC-SNAWJCMRSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C39H34O8
Molecular Weight 630.70 g/mol
Exact Mass 630.22536804 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 7.10
Atomic LogP (AlogP) 8.04
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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137460-77-6
17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-1-(5-hydroxy-2,2-dimethylchromen-8-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol
3aH-Benzo(3,4)(2)benzopyrano(1,8-bc)(1)benzopyran-4,11-diol, 6-(2-(2,4-dihydroxyphenyl)ethenyl)-1,8a,13b,13c-tetrahydro-8a-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-2-methyl-

2D Structure

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2D Structure of Sorocein A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9689 96.89%
Caco-2 - 0.8292 82.92%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6585 65.85%
OATP2B1 inhibitior - 0.8575 85.75%
OATP1B1 inhibitior + 0.8042 80.42%
OATP1B3 inhibitior + 0.8931 89.31%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9931 99.31%
P-glycoprotein inhibitior + 0.8533 85.33%
P-glycoprotein substrate + 0.7081 70.81%
CYP3A4 substrate + 0.7075 70.75%
CYP2C9 substrate - 0.6229 62.29%
CYP2D6 substrate - 0.7023 70.23%
CYP3A4 inhibition - 0.6439 64.39%
CYP2C9 inhibition + 0.8099 80.99%
CYP2C19 inhibition + 0.7256 72.56%
CYP2D6 inhibition - 0.8960 89.60%
CYP1A2 inhibition - 0.7019 70.19%
CYP2C8 inhibition + 0.8568 85.68%
CYP inhibitory promiscuity + 0.8082 80.82%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4430 44.30%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.8630 86.30%
Skin irritation - 0.7276 72.76%
Skin corrosion - 0.9347 93.47%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8352 83.52%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.7629 76.29%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.6682 66.82%
Acute Oral Toxicity (c) III 0.5721 57.21%
Estrogen receptor binding + 0.8365 83.65%
Androgen receptor binding + 0.8177 81.77%
Thyroid receptor binding + 0.6887 68.87%
Glucocorticoid receptor binding + 0.8306 83.06%
Aromatase binding + 0.5956 59.56%
PPAR gamma + 0.7742 77.42%
Honey bee toxicity - 0.7432 74.32%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9943 99.43%

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 99.63% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.21% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 94.32% 91.49%
CHEMBL230 P35354 Cyclooxygenase-2 94.27% 89.63%
CHEMBL2581 P07339 Cathepsin D 94.06% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.88% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.31% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.99% 96.09%
CHEMBL3038469 P24941 CDK2/Cyclin A 92.98% 91.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.41% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.78% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.61% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.52% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.49% 97.09%
CHEMBL1914 P06276 Butyrylcholinesterase 88.04% 95.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.02% 93.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.10% 85.14%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.91% 89.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.82% 99.23%
CHEMBL4208 P20618 Proteasome component C5 86.24% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 85.01% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.95% 99.15%
CHEMBL217 P14416 Dopamine D2 receptor 83.22% 95.62%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.06% 100.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.91% 85.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.75% 90.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.64% 96.38%
CHEMBL340 P08684 Cytochrome P450 3A4 80.41% 91.19%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.10% 98.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.06% 95.89%

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.
Sorocea bonplandii
Sorocea guilleminiana

Cross-Links

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PubChem 6443653
LOTUS LTS0254586
wikiData Q104403237