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Cathayanon 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 4cefb3c1-2817-4487-8044-a9632f8bee72
Taxonomy Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
IUPAC Name (5aS,10aR)-4-[(1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
SMILES (Canonical) CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C5C(=C(C=C4O)O)C(=O)C6(C(O5)(C7=C(O6)C=C(C=C7)O)CC=C(C)C)O
SMILES (Isomeric) CC1=C[C@@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C5C(=C(C=C4O)O)C(=O)[C@]6([C@@](O5)(C7=C(O6)C=C(C=C7)O)CC=C(C)C)O
InChI InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-32(27)51-40(39,50)38(49)35-31(47)17-30(46)34(37(35)52-39)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(48)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-47,50H,11-12H2,1-3H3/t25-,26+,33-,39+,40+/m1/s1
InChI Key VUMCPXPDRABAGL-HCAFVXMDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C40H36O12
Molecular Weight 708.70 g/mol
Exact Mass 708.22067658 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 6.25
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 6

Synonyms

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(5aS,10aR)-4-[(1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one

2D Structure

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2D Structure of Cathayanon A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9711 97.11%
Caco-2 - 0.8656 86.56%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6792 67.92%
OATP2B1 inhibitior - 0.5729 57.29%
OATP1B1 inhibitior + 0.8422 84.22%
OATP1B3 inhibitior + 0.8482 84.82%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9932 99.32%
P-glycoprotein inhibitior + 0.7964 79.64%
P-glycoprotein substrate + 0.7448 74.48%
CYP3A4 substrate + 0.7155 71.55%
CYP2C9 substrate + 0.5979 59.79%
CYP2D6 substrate - 0.8189 81.89%
CYP3A4 inhibition - 0.7490 74.90%
CYP2C9 inhibition + 0.6502 65.02%
CYP2C19 inhibition - 0.5623 56.23%
CYP2D6 inhibition - 0.8705 87.05%
CYP1A2 inhibition - 0.7678 76.78%
CYP2C8 inhibition + 0.8083 80.83%
CYP inhibitory promiscuity + 0.6000 60.00%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.4579 45.79%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.8859 88.59%
Skin irritation - 0.7144 71.44%
Skin corrosion - 0.9099 90.99%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7165 71.65%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.7925 79.25%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6258 62.58%
Acute Oral Toxicity (c) I 0.5937 59.37%
Estrogen receptor binding + 0.8348 83.48%
Androgen receptor binding + 0.7899 78.99%
Thyroid receptor binding + 0.6323 63.23%
Glucocorticoid receptor binding + 0.8337 83.37%
Aromatase binding + 0.5965 59.65%
PPAR gamma + 0.7804 78.04%
Honey bee toxicity - 0.7555 75.55%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9969 99.69%

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 99.65% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.18% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.08% 85.14%
CHEMBL240 Q12809 HERG 97.44% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.59% 96.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.78% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.71% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.58% 89.00%
CHEMBL4208 P20618 Proteasome component C5 91.63% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.66% 94.45%
CHEMBL3038469 P24941 CDK2/Cyclin A 90.58% 91.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.84% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.46% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.75% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.73% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.61% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.45% 100.00%
CHEMBL217 P14416 Dopamine D2 receptor 86.54% 95.62%
CHEMBL236 P41143 Delta opioid receptor 85.28% 99.35%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.27% 91.24%
CHEMBL3401 O75469 Pregnane X receptor 84.27% 94.73%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.16% 85.11%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 83.00% 85.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.76% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.63% 93.99%
CHEMBL340 P08684 Cytochrome P450 3A4 80.08% 91.19%

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 cathayana

Cross-Links

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PubChem 637411
LOTUS LTS0231504
wikiData Q105297302