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(1S,9R,11R,17S,25S,26R,28R,29R)-5,17,20,22,29-pentahydroxy-9,11,26,28-tetramethyl-2,10,27-trioxaheptacyclo[15.12.0.01,25.03,16.06,15.08,13.018,23]nonacosa-3(16),4,6(15),8(13),18(23),19,21-heptaene-7,14,24-trione

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 3633dce0-6372-44a5-908e-78ee0e3f3e36
Taxonomy Lignans, neolignans and related compounds > Aryltetralin lignans
IUPAC Name (1S,9R,11R,17S,25S,26R,28R,29R)-5,17,20,22,29-pentahydroxy-9,11,26,28-tetramethyl-2,10,27-trioxaheptacyclo[15.12.0.01,25.03,16.06,15.08,13.018,23]nonacosa-3(16),4,6(15),8(13),18(23),19,21-heptaene-7,14,24-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H28O11/c1-9-5-14-19(10(2)39-9)26(35)21-17(33)8-18-24(22(21)25(14)34)29(38)15-6-13(31)7-16(32)20(15)27(36)23-11(3)40-12(4)28(37)30(23,29)41-18/h6-12,23,28,31-33,37-38H,5H2,1-4H3/t9-,10-,11-,12-,23-,28-,29+,30+/m1/s1
InChI Key PALHHCRJJXZADT-LISLSUEVSA-N
Popularity 4 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) 180.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.02
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,9R,11R,17S,25S,26R,28R,29R)-5,17,20,22,29-pentahydroxy-9,11,26,28-tetramethyl-2,10,27-trioxaheptacyclo[15.12.0.01,25.03,16.06,15.08,13.018,23]nonacosa-3(16),4,6(15),8(13),18(23),19,21-heptaene-7,14,24-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9791 97.91%
Caco-2 - 0.7819 78.19%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6992 69.92%
OATP2B1 inhibitior - 0.5668 56.68%
OATP1B1 inhibitior + 0.8796 87.96%
OATP1B3 inhibitior + 0.9596 95.96%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7257 72.57%
P-glycoprotein inhibitior + 0.6376 63.76%
P-glycoprotein substrate + 0.5129 51.29%
CYP3A4 substrate + 0.6506 65.06%
CYP2C9 substrate - 0.7913 79.13%
CYP2D6 substrate - 0.8397 83.97%
CYP3A4 inhibition - 0.6733 67.33%
CYP2C9 inhibition + 0.5970 59.70%
CYP2C19 inhibition - 0.7787 77.87%
CYP2D6 inhibition - 0.8950 89.50%
CYP1A2 inhibition + 0.5826 58.26%
CYP2C8 inhibition - 0.6018 60.18%
CYP inhibitory promiscuity + 0.5953 59.53%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Danger 0.5601 56.01%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.8707 87.07%
Skin irritation - 0.6591 65.91%
Skin corrosion - 0.9052 90.52%
Ames mutagenesis + 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6974 69.74%
Micronuclear + 0.5800 58.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.7176 71.76%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.7672 76.72%
Acute Oral Toxicity (c) I 0.3286 32.86%
Estrogen receptor binding + 0.7687 76.87%
Androgen receptor binding + 0.7668 76.68%
Thyroid receptor binding - 0.5498 54.98%
Glucocorticoid receptor binding + 0.7521 75.21%
Aromatase binding + 0.6059 60.59%
PPAR gamma + 0.6915 69.15%
Honey bee toxicity - 0.7962 79.62%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9827 98.27%

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 99.34% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.61% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.61% 94.45%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.66% 93.40%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.63% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.19% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.08% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.17% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.16% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.14% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.06% 96.09%
CHEMBL236 P41143 Delta opioid receptor 86.58% 99.35%
CHEMBL3401 O75469 Pregnane X receptor 86.56% 94.73%
CHEMBL4208 P20618 Proteasome component C5 85.96% 90.00%
CHEMBL1929 P47989 Xanthine dehydrogenase 85.65% 96.12%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.29% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.67% 97.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.66% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.55% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.09% 94.00%

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.
There are no matching plants.

Cross-Links

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PubChem 16086635
LOTUS LTS0214398
wikiData Q105204591