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4-[(5,24-Dihydroxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaen-16-yl)oxy]-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2,4,6,10(29),11,13(28),15,17,19(27),22,25-dodecaene-5,16,24-triol

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 4a913483-b469-4cf1-bb55-f415980f89e6
Taxonomy Lignans, neolignans and related compounds
IUPAC Name 4-[(5,24-dihydroxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaen-16-yl)oxy]-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2,4,6,10(29),11,13(28),15,17,19(27),22,25-dodecaene-5,16,24-triol
SMILES (Canonical) C1CC2=CC(=C(C=C2C3=C(C=C(CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5)C=C3)O)OC6=C7C=C(CCC8=CC(=C(C=C8)C9=C(CCC1=CC=C(O7)C=C1)C=C(C=C9)O)O)C=C6)O
SMILES (Isomeric) C1CC2=CC(=C(C=C2C3=C(C=C(CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5)C=C3)O)OC6=C7C=C(CCC8=CC(=C(C=C8)C9=C(CCC1=CC=C(O7)C=C1)C=C(C=C9)O)O)C=C6)O
InChI InChI=1S/C56H46O8/c57-42-17-24-45-40(31-42)15-5-34-9-20-44(21-10-34)63-56-30-39(4-2-36-11-22-46(45)50(59)27-36)14-26-53(56)64-55-33-48-41(32-52(55)61)16-6-35-7-18-43(19-8-35)62-54-29-38(13-25-49(54)58)3-1-37-12-23-47(48)51(60)28-37/h7-14,17-33,57-61H,1-6,15-16H2
InChI Key WJMHKCQBVUOZSJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H46O8
Molecular Weight 847.00 g/mol
Exact Mass 846.31926842 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 13.00
Atomic LogP (AlogP) 12.69
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[(5,24-Dihydroxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaen-16-yl)oxy]-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2,4,6,10(29),11,13(28),15,17,19(27),22,25-dodecaene-5,16,24-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8742 87.42%
Caco-2 - 0.8751 87.51%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8277 82.77%
OATP2B1 inhibitior - 0.7065 70.65%
OATP1B1 inhibitior + 0.9010 90.10%
OATP1B3 inhibitior + 0.9379 93.79%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9741 97.41%
P-glycoprotein inhibitior + 0.8263 82.63%
P-glycoprotein substrate - 0.6592 65.92%
CYP3A4 substrate + 0.6279 62.79%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate + 0.4509 45.09%
CYP3A4 inhibition - 0.9232 92.32%
CYP2C9 inhibition + 0.7811 78.11%
CYP2C19 inhibition + 0.7502 75.02%
CYP2D6 inhibition - 0.8465 84.65%
CYP1A2 inhibition + 0.7712 77.12%
CYP2C8 inhibition + 0.7459 74.59%
CYP inhibitory promiscuity + 0.6015 60.15%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.4473 44.73%
Eye corrosion - 0.9724 97.24%
Eye irritation - 0.8960 89.60%
Skin irritation - 0.5472 54.72%
Skin corrosion - 0.9522 95.22%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8342 83.42%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.7177 71.77%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity + 0.6622 66.22%
Acute Oral Toxicity (c) III 0.7225 72.25%
Estrogen receptor binding + 0.7794 77.94%
Androgen receptor binding + 0.8697 86.97%
Thyroid receptor binding + 0.5568 55.68%
Glucocorticoid receptor binding + 0.5597 55.97%
Aromatase binding + 0.5350 53.50%
PPAR gamma + 0.6995 69.95%
Honey bee toxicity - 0.8137 81.37%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5451 54.51%
Fish aquatic toxicity + 0.8695 86.95%

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
CHEMBL1951 P21397 Monoamine oxidase A 98.81% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.71% 91.11%
CHEMBL242 Q92731 Estrogen receptor beta 94.73% 98.35%
CHEMBL3194 P02766 Transthyretin 93.82% 90.71%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 93.48% 95.78%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.28% 99.15%
CHEMBL4208 P20618 Proteasome component C5 89.28% 90.00%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 89.22% 82.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.63% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.25% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.80% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.52% 99.17%
CHEMBL2056 P21728 Dopamine D1 receptor 84.59% 91.00%
CHEMBL2581 P07339 Cathepsin D 83.77% 98.95%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.61% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.54% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.76% 94.00%
CHEMBL267 P12931 Tyrosine-protein kinase SRC 82.28% 95.69%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.12% 92.94%
CHEMBL2535 P11166 Glucose transporter 80.92% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.77% 90.71%
CHEMBL217 P14416 Dopamine D2 receptor 80.35% 95.62%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.14% 93.10%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 80.01% 96.09%

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.
Blasia pusilla

Cross-Links

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PubChem 162931507
LOTUS LTS0105718
wikiData Q105306923