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(1S,3S,4R,5R,7R,8S,16S,24R,26R)-11,13,16,18,20-pentahydroxy-5,7,24,26-tetramethyl-2,6,25,30-tetraoxaoctacyclo[15.11.1.11,4.03,8.03,16.010,15.021,29.023,28]triaconta-10(15),11,13,17,19,21(29),23(28)-heptaene-9,22-dione

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 eb55725c-62f4-45bf-98b5-985ca23944f6
Taxonomy Lignans, neolignans and related compounds > Aryltetralin lignans
IUPAC Name (1S,3S,4R,5R,7R,8S,16S,24R,26R)-11,13,16,18,20-pentahydroxy-5,7,24,26-tetramethyl-2,6,25,30-tetraoxaoctacyclo[15.11.1.11,4.03,8.03,16.010,15.021,29.023,28]triaconta-10(15),11,13,17,19,21(29),23(28)-heptaene-9,22-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H28O11/c1-9-5-15-19(10(2)38-9)25(35)21-17(33)8-18(34)23-24(21)30(15)40-27-12(4)39-11(3)22-26(36)20-14(6-13(31)7-16(20)32)28(23,37)29(22,27)41-30/h6-12,22,27,31-34,37H,5H2,1-4H3/t9-,10-,11-,12-,22-,27-,28+,29+,30+/m1/s1
InChI Key YOKVQJOPZVLMDW-JRDNXMLWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H28O11
Molecular Weight 564.50 g/mol
Exact Mass 564.16316171 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 2.38
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,3S,4R,5R,7R,8S,16S,24R,26R)-11,13,16,18,20-pentahydroxy-5,7,24,26-tetramethyl-2,6,25,30-tetraoxaoctacyclo[15.11.1.11,4.03,8.03,16.010,15.021,29.023,28]triaconta-10(15),11,13,17,19,21(29),23(28)-heptaene-9,22-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9691 96.91%
Caco-2 - 0.7225 72.25%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6794 67.94%
OATP2B1 inhibitior - 0.7077 70.77%
OATP1B1 inhibitior + 0.8461 84.61%
OATP1B3 inhibitior + 0.9305 93.05%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7627 76.27%
P-glycoprotein inhibitior + 0.6540 65.40%
P-glycoprotein substrate + 0.5441 54.41%
CYP3A4 substrate + 0.6585 65.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8675 86.75%
CYP3A4 inhibition - 0.7349 73.49%
CYP2C9 inhibition - 0.5437 54.37%
CYP2C19 inhibition - 0.7784 77.84%
CYP2D6 inhibition - 0.9028 90.28%
CYP1A2 inhibition - 0.6997 69.97%
CYP2C8 inhibition + 0.5681 56.81%
CYP inhibitory promiscuity - 0.6608 66.08%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Danger 0.5609 56.09%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.8665 86.65%
Skin irritation - 0.6805 68.05%
Skin corrosion - 0.9156 91.56%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5566 55.66%
Micronuclear + 0.6200 62.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.7336 73.36%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.8113 81.13%
Acute Oral Toxicity (c) III 0.3103 31.03%
Estrogen receptor binding + 0.8026 80.26%
Androgen receptor binding + 0.7554 75.54%
Thyroid receptor binding + 0.5426 54.26%
Glucocorticoid receptor binding + 0.7775 77.75%
Aromatase binding + 0.6511 65.11%
PPAR gamma + 0.7790 77.90%
Honey bee toxicity - 0.7822 78.22%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5232 52.32%
Fish aquatic toxicity + 0.9854 98.54%

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 99.36% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.93% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.51% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.78% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.47% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.84% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 89.12% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.66% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.60% 96.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.82% 93.40%
CHEMBL4208 P20618 Proteasome component C5 86.32% 90.00%
CHEMBL1937 Q92769 Histone deacetylase 2 85.06% 94.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.23% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 84.10% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.84% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.78% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.66% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.49% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.22% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 82.15% 91.49%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.07% 93.04%
CHEMBL1929 P47989 Xanthine dehydrogenase 81.86% 96.12%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.56% 86.33%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.87% 96.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163191205
LOTUS LTS0211303
wikiData Q105351373