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2-[6-(2,4-Dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-4,5a-bis(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one

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 cadb570a-2f19-466e-98d9-66288227d0c2
Taxonomy Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
IUPAC Name 2-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-4,5a-bis(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H44O12/c1-21(2)6-10-29-40(52)37(41(53)38-42(29)57-44(15-14-22(3)4)32-13-9-26(48)20-35(32)56-45(44,55)43(38)54)31-17-23(5)16-30(27-11-7-24(46)18-33(27)49)36(31)39(51)28-12-8-25(47)19-34(28)50/h6-9,11-14,17-20,30-31,36,46-50,52-53,55H,10,15-16H2,1-5H3
InChI Key SCXYVNXPEVBNLC-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H44O12
Molecular Weight 776.80 g/mol
Exact Mass 776.28327683 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 8.30
Atomic LogP (AlogP) 7.76
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[6-(2,4-Dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-4,5a-bis(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one

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 - 0.8584 85.84%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6792 67.92%
OATP2B1 inhibitior + 0.5723 57.23%
OATP1B1 inhibitior + 0.8208 82.08%
OATP1B3 inhibitior + 0.8482 84.82%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9896 98.96%
P-glycoprotein inhibitior + 0.8121 81.21%
P-glycoprotein substrate + 0.7556 75.56%
CYP3A4 substrate + 0.7203 72.03%
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 + 0.8295 82.95%
CYP inhibitory promiscuity + 0.6000 60.00%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.4579 45.79%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9025 90.25%
Skin irritation - 0.7144 71.44%
Skin corrosion - 0.9099 90.99%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7980 79.80%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.7925 79.25%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8420 84.20%
Acute Oral Toxicity (c) I 0.5937 59.37%
Estrogen receptor binding + 0.8112 81.12%
Androgen receptor binding + 0.7874 78.74%
Thyroid receptor binding + 0.5794 57.94%
Glucocorticoid receptor binding + 0.8093 80.93%
Aromatase binding + 0.6185 61.85%
PPAR gamma + 0.7464 74.64%
Honey bee toxicity - 0.7300 73.00%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6100 61.00%
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 99.83% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.42% 98.95%
CHEMBL240 Q12809 HERG 99.21% 89.76%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.81% 85.14%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.69% 95.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.29% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.21% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.04% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.68% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.41% 95.56%
CHEMBL217 P14416 Dopamine D2 receptor 91.34% 95.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.57% 86.33%
CHEMBL236 P41143 Delta opioid receptor 90.53% 99.35%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.71% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.30% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.03% 99.23%
CHEMBL4208 P20618 Proteasome component C5 89.00% 90.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.74% 100.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 87.62% 91.38%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.58% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.36% 95.89%
CHEMBL1929 P47989 Xanthine dehydrogenase 85.59% 96.12%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.58% 85.11%
CHEMBL3401 O75469 Pregnane X receptor 84.43% 94.73%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.65% 91.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.20% 94.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.12% 95.50%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.93% 82.38%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.13% 85.00%

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

Cross-Links

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PubChem 72548997
LOTUS LTS0217659
wikiData Q105250494