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Soroceal

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 3df668d9-f1fa-4236-93c9-6f13bd35adb1
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavans > 3-prenylated flavans
IUPAC Name (1R,9S,13R,21S)-7,17-dihydroxy-1-(5-hydroxy-2,2-dimethylchromen-8-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,10,14(19),15,17-heptaene-5-carbaldehyde
SMILES (Canonical) CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)C=O)C6=C7C(=C(C=C6)O)C=CC(O7)(C)C
SMILES (Isomeric) CC1=C[C@H]2[C@@H]3[C@@H](C1)C4=C(C=C(C=C4)O)O[C@]3(OC5=CC(=CC(=C25)O)C=O)C6=C7C(=C(C=C6)O)C=CC(O7)(C)C
InChI InChI=1S/C32H28O7/c1-16-10-21-19-5-4-18(34)14-26(19)37-32(23-6-7-24(35)20-8-9-31(2,3)39-30(20)23)29(21)22(11-16)28-25(36)12-17(15-33)13-27(28)38-32/h4-9,11-15,21-22,29,34-36H,10H2,1-3H3/t21-,22+,29-,32-/m0/s1
InChI Key RYHSERHDCIACPJ-SQDTVNEGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H28O7
Molecular Weight 524.60 g/mol
Exact Mass 524.18350323 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 6.27
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Soroceal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9890 98.90%
Caco-2 - 0.7773 77.73%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8098 80.98%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7813 78.13%
OATP1B3 inhibitior + 0.9020 90.20%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9793 97.93%
P-glycoprotein inhibitior + 0.7958 79.58%
P-glycoprotein substrate + 0.6778 67.78%
CYP3A4 substrate + 0.7015 70.15%
CYP2C9 substrate - 0.6186 61.86%
CYP2D6 substrate - 0.7543 75.43%
CYP3A4 inhibition - 0.7271 72.71%
CYP2C9 inhibition + 0.8286 82.86%
CYP2C19 inhibition + 0.7148 71.48%
CYP2D6 inhibition - 0.8651 86.51%
CYP1A2 inhibition - 0.8414 84.14%
CYP2C8 inhibition + 0.7989 79.89%
CYP inhibitory promiscuity + 0.6429 64.29%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9613 96.13%
Carcinogenicity (trinary) Non-required 0.4464 44.64%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.8030 80.30%
Skin irritation - 0.7235 72.35%
Skin corrosion - 0.9626 96.26%
Ames mutagenesis + 0.6363 63.63%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.7632 76.32%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.4547 45.47%
Acute Oral Toxicity (c) III 0.6405 64.05%
Estrogen receptor binding + 0.8306 83.06%
Androgen receptor binding + 0.7962 79.62%
Thyroid receptor binding + 0.6299 62.99%
Glucocorticoid receptor binding + 0.8783 87.83%
Aromatase binding + 0.6053 60.53%
PPAR gamma + 0.7248 72.48%
Honey bee toxicity - 0.7745 77.45%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9946 99.46%

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 99.05% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.62% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.06% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.76% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.31% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.64% 89.00%
CHEMBL2581 P07339 Cathepsin D 93.15% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.62% 100.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.30% 93.40%
CHEMBL4208 P20618 Proteasome component C5 88.65% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.63% 99.23%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.89% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.60% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.56% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.93% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.89% 86.33%
CHEMBL3038469 P24941 CDK2/Cyclin A 84.92% 91.38%
CHEMBL340 P08684 Cytochrome P450 3A4 84.84% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 83.48% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.36% 93.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.11% 85.14%
CHEMBL217 P14416 Dopamine D2 receptor 82.72% 95.62%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.62% 89.62%
CHEMBL233 P35372 Mu opioid receptor 82.48% 97.93%
CHEMBL1914 P06276 Butyrylcholinesterase 81.46% 95.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.89% 85.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.27% 100.00%

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.
Morus alba
Sorocea bonplandii
Sorocea guilleminiana

Cross-Links

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PubChem 102339032
NPASS NPC309747
LOTUS LTS0267042
wikiData Q105247603