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(7aS,11R,11aR)-5,8-dihydroxy-3-(4-hydroxyphenyl)-8-methyl-11-prop-1-en-2-yl-9,10,11,11a-tetrahydro-7aH-[1]benzofuro[2,3-h]chromen-4-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 423397d8-0cd0-439a-9fcb-95f6649c9051
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones
IUPAC Name (7aS,11R,11aR)-5,8-dihydroxy-3-(4-hydroxyphenyl)-8-methyl-11-prop-1-en-2-yl-9,10,11,11a-tetrahydro-7aH-[1]benzofuro[2,3-h]chromen-4-one
SMILES (Canonical) CC(=C)C1CCC(C2C1C3=C(O2)C=C(C4=C3OC=C(C4=O)C5=CC=C(C=C5)O)O)(C)O
SMILES (Isomeric) CC(=C)[C@@H]1CCC([C@@H]2[C@H]1C3=C(O2)C=C(C4=C3OC=C(C4=O)C5=CC=C(C=C5)O)O)(C)O
InChI InChI=1S/C25H24O6/c1-12(2)15-8-9-25(3,29)24-19(15)21-18(31-24)10-17(27)20-22(28)16(11-30-23(20)21)13-4-6-14(26)7-5-13/h4-7,10-11,15,19,24,26-27,29H,1,8-9H2,2-3H3/t15-,19+,24-,25?/m0/s1
InChI Key NWDSOLROIJODQV-JJFSEPRESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H24O6
Molecular Weight 420.50 g/mol
Exact Mass 420.15728848 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.45
H-Bond Acceptor 6
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 (7aS,11R,11aR)-5,8-dihydroxy-3-(4-hydroxyphenyl)-8-methyl-11-prop-1-en-2-yl-9,10,11,11a-tetrahydro-7aH-[1]benzofuro[2,3-h]chromen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9941 99.41%
Caco-2 - 0.7805 78.05%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7507 75.07%
OATP2B1 inhibitior - 0.7129 71.29%
OATP1B1 inhibitior + 0.8919 89.19%
OATP1B3 inhibitior + 0.8979 89.79%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8037 80.37%
BSEP inhibitior + 0.7370 73.70%
P-glycoprotein inhibitior + 0.5954 59.54%
P-glycoprotein substrate - 0.5237 52.37%
CYP3A4 substrate + 0.6617 66.17%
CYP2C9 substrate - 0.5773 57.73%
CYP2D6 substrate - 0.8254 82.54%
CYP3A4 inhibition + 0.5251 52.51%
CYP2C9 inhibition - 0.6450 64.50%
CYP2C19 inhibition - 0.7226 72.26%
CYP2D6 inhibition - 0.8716 87.16%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition + 0.7265 72.65%
CYP inhibitory promiscuity - 0.6636 66.36%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4577 45.77%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.7905 79.05%
Skin irritation - 0.6563 65.63%
Skin corrosion - 0.8887 88.87%
Ames mutagenesis + 0.5030 50.30%
Human Ether-a-go-go-Related Gene inhibition - 0.3993 39.93%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5196 51.96%
skin sensitisation - 0.7591 75.91%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.6360 63.60%
Acute Oral Toxicity (c) I 0.4238 42.38%
Estrogen receptor binding + 0.8462 84.62%
Androgen receptor binding + 0.8313 83.13%
Thyroid receptor binding + 0.7191 71.91%
Glucocorticoid receptor binding + 0.8623 86.23%
Aromatase binding + 0.6771 67.71%
PPAR gamma + 0.8322 83.22%
Honey bee toxicity - 0.8247 82.47%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9903 99.03%

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 98.54% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.48% 98.95%
CHEMBL242 Q92731 Estrogen receptor beta 96.16% 98.35%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.01% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 94.03% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.14% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.07% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.61% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.47% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 88.27% 97.28%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.50% 99.23%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.80% 93.10%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.40% 93.40%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.37% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.29% 95.89%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.04% 95.78%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.97% 93.04%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.57% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.23% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.46% 97.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.44% 94.80%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.10% 91.71%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.07% 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.
Ficus septica

Cross-Links

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PubChem 15231942
LOTUS LTS0052961
wikiData Q105186547