4-Methoxy-2,15-dioxahexacyclo[21.2.2.13,7.110,14.113,16.020,28]triaconta-1(25),3,5,7(30),10(29),11,13,16,18,20(28),23,26-dodecaen-18-ol

Details

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Internal ID 173974db-76a4-4b59-8cca-3b205ee1721f
Taxonomy Lignans, neolignans and related compounds
IUPAC Name 4-methoxy-2,15-dioxahexacyclo[21.2.2.13,7.110,14.113,16.020,28]triaconta-1(25),3,5,7(30),10(29),11,13,16,18,20(28),23,26-dodecaen-18-ol
SMILES (Canonical) COC1=C2C=C(CCC3=CC4=C(C=C3)C5=C(CCC6=CC=C(O2)C=C6)C=C(C=C5O4)O)C=C1
SMILES (Isomeric) COC1=C2C=C(CCC3=CC4=C(C=C3)C5=C(CCC6=CC=C(O2)C=C6)C=C(C=C5O4)O)C=C1
InChI InChI=1S/C29H24O4/c1-31-25-13-8-20-3-2-19-7-12-24-26(14-19)33-28-17-22(30)16-21(29(24)28)9-4-18-5-10-23(11-6-18)32-27(25)15-20/h5-8,10-17,30H,2-4,9H2,1H3
InChI Key CLHRCNCUQXINHL-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H24O4
Molecular Weight 436.50 g/mol
Exact Mass 436.16745924 g/mol
Topological Polar Surface Area (TPSA) 51.80 Ų
XlogP 7.30
Atomic LogP (AlogP) 6.98
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-Methoxy-2,15-dioxahexacyclo[21.2.2.13,7.110,14.113,16.020,28]triaconta-1(25),3,5,7(30),10(29),11,13,16,18,20(28),23,26-dodecaen-18-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9816 98.16%
Caco-2 - 0.5940 59.40%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7615 76.15%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.9074 90.74%
OATP1B3 inhibitior + 0.9752 97.52%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9792 97.92%
P-glycoprotein inhibitior + 0.9441 94.41%
P-glycoprotein substrate - 0.5434 54.34%
CYP3A4 substrate + 0.6300 63.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4116 41.16%
CYP3A4 inhibition - 0.6587 65.87%
CYP2C9 inhibition + 0.6581 65.81%
CYP2C19 inhibition + 0.8130 81.30%
CYP2D6 inhibition + 0.5349 53.49%
CYP1A2 inhibition + 0.9549 95.49%
CYP2C8 inhibition + 0.8432 84.32%
CYP inhibitory promiscuity + 0.7788 77.88%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Danger 0.4341 43.41%
Eye corrosion - 0.9764 97.64%
Eye irritation - 0.8650 86.50%
Skin irritation - 0.6580 65.80%
Skin corrosion - 0.9547 95.47%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9476 94.76%
Micronuclear - 0.5000 50.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8060 80.60%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.6904 69.04%
Acute Oral Toxicity (c) III 0.5459 54.59%
Estrogen receptor binding + 0.8579 85.79%
Androgen receptor binding + 0.8995 89.95%
Thyroid receptor binding + 0.5777 57.77%
Glucocorticoid receptor binding + 0.8186 81.86%
Aromatase binding + 0.6522 65.22%
PPAR gamma + 0.8369 83.69%
Honey bee toxicity - 0.8456 84.56%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5251 52.51%
Fish aquatic toxicity + 0.7004 70.04%

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 99.17% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.30% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 94.12% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.06% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.94% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.05% 96.09%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 89.31% 89.62%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.25% 93.99%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.76% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.74% 95.56%
CHEMBL240 Q12809 HERG 88.41% 89.76%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.03% 99.17%
CHEMBL2581 P07339 Cathepsin D 85.74% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 85.58% 94.73%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.34% 95.78%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 85.31% 94.03%
CHEMBL2535 P11166 Glucose transporter 85.17% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.39% 95.89%
CHEMBL3194 P02766 Transthyretin 84.27% 90.71%
CHEMBL2056 P21728 Dopamine D1 receptor 82.24% 91.00%

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.
Asterella angusta

Cross-Links

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PubChem 16750994
LOTUS LTS0036167
wikiData Q104963445