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Edulane

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 6f8e464c-e105-413d-8576-1f09c6508fd7
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
IUPAC Name 6,21-dimethoxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,20-hexaene
SMILES (Canonical) CC1(CCC2=C(C3=C(C=C2O1)OCC4C3OC5=C4C=CC(=C5)OC)OC)C
SMILES (Isomeric) CC1(CCC2=C(C3=C(C=C2O1)OCC4C3OC5=C4C=CC(=C5)OC)OC)C
InChI InChI=1S/C22H24O5/c1-22(2)8-7-14-17(27-22)10-18-19(20(14)24-4)21-15(11-25-18)13-6-5-12(23-3)9-16(13)26-21/h5-6,9-10,15,21H,7-8,11H2,1-4H3
InChI Key QWZQKTKRYJMEKY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H24O5
Molecular Weight 368.40 g/mol
Exact Mass 368.16237386 g/mol
Topological Polar Surface Area (TPSA) 46.20 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.42
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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LMPK12070102

2D Structure

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2D Structure of Edulane

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9892 98.92%
Caco-2 + 0.9027 90.27%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6980 69.80%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9256 92.56%
OATP1B3 inhibitior + 0.9690 96.90%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8480 84.80%
P-glycoprotein inhibitior + 0.7751 77.51%
P-glycoprotein substrate - 0.6937 69.37%
CYP3A4 substrate + 0.6458 64.58%
CYP2C9 substrate + 0.5729 57.29%
CYP2D6 substrate + 0.5424 54.24%
CYP3A4 inhibition - 0.7424 74.24%
CYP2C9 inhibition - 0.5781 57.81%
CYP2C19 inhibition - 0.5394 53.94%
CYP2D6 inhibition - 0.6788 67.88%
CYP1A2 inhibition + 0.6268 62.68%
CYP2C8 inhibition + 0.6723 67.23%
CYP inhibitory promiscuity - 0.6797 67.97%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5472 54.72%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.8482 84.82%
Skin irritation - 0.8341 83.41%
Skin corrosion - 0.9513 95.13%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7696 76.96%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8178 81.78%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.7573 75.73%
Acute Oral Toxicity (c) III 0.6840 68.40%
Estrogen receptor binding + 0.8798 87.98%
Androgen receptor binding + 0.6860 68.60%
Thyroid receptor binding + 0.7518 75.18%
Glucocorticoid receptor binding + 0.8448 84.48%
Aromatase binding - 0.6410 64.10%
PPAR gamma + 0.6907 69.07%
Honey bee toxicity - 0.7994 79.94%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.7000 70.00%
Fish aquatic toxicity + 0.8784 87.84%

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 98.98% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.56% 96.09%
CHEMBL240 Q12809 HERG 96.51% 89.76%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.39% 93.99%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.51% 93.40%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.43% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.63% 95.56%
CHEMBL2039 P27338 Monoamine oxidase B 91.19% 92.51%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.07% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.03% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.57% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.02% 97.14%
CHEMBL1907 P15144 Aminopeptidase N 86.12% 93.31%
CHEMBL2535 P11166 Glucose transporter 86.11% 98.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.94% 97.25%
CHEMBL3820 P35557 Hexokinase type IV 85.76% 91.96%
CHEMBL3231 Q13464 Rho-associated protein kinase 1 85.55% 95.55%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.92% 96.77%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 83.69% 80.96%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.44% 94.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 83.43% 89.44%
CHEMBL2581 P07339 Cathepsin D 83.06% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.27% 95.89%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 82.18% 96.09%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 82.05% 94.03%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.36% 94.80%
CHEMBL2056 P21728 Dopamine D1 receptor 80.84% 91.00%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 80.84% 100.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.58% 100.00%
CHEMBL3902 P09211 Glutathione S-transferase Pi 80.53% 93.81%

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.
There are no matching plants.

Cross-Links

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PubChem 11111381
LOTUS LTS0021528
wikiData Q105229479