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[(1S,4S,14R,24S)-4,9,19-trihydroxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),8,10,12(26),16(25),17,19-heptaen-24-yl] acetate

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 08cb4057-dc29-441e-9027-33654f3f59e3
Taxonomy Benzenoids > Tetralins
IUPAC Name [(1S,4S,14R,24S)-4,9,19-trihydroxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),8,10,12(26),16(25),17,19-heptaen-24-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H20O11/c1-8-4-12(31)16-20-13(8)17-18-22(32)14-9(2)5-11(30)15-19(14)27(6-37-25(15)34,24(18)39-10(3)29)21(17)23(33)28(20,36)7-38-26(16)35/h4-5,18,24,30-31,36H,6-7H2,1-3H3/t18-,24-,27-,28+/m0/s1
InChI Key RNYVZQRDRWHPNZ-QPHZRLSESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H20O11
Molecular Weight 532.40 g/mol
Exact Mass 532.10056145 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 1.28
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,4S,14R,24S)-4,9,19-trihydroxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),8,10,12(26),16(25),17,19-heptaen-24-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9688 96.88%
Caco-2 - 0.7412 74.12%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7335 73.35%
OATP2B1 inhibitior - 0.7142 71.42%
OATP1B1 inhibitior + 0.9176 91.76%
OATP1B3 inhibitior + 0.9332 93.32%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.6428 64.28%
P-glycoprotein inhibitior + 0.6570 65.70%
P-glycoprotein substrate - 0.6505 65.05%
CYP3A4 substrate + 0.6385 63.85%
CYP2C9 substrate - 0.8136 81.36%
CYP2D6 substrate - 0.8958 89.58%
CYP3A4 inhibition - 0.8175 81.75%
CYP2C9 inhibition - 0.6496 64.96%
CYP2C19 inhibition - 0.5806 58.06%
CYP2D6 inhibition - 0.8445 84.45%
CYP1A2 inhibition - 0.7213 72.13%
CYP2C8 inhibition + 0.5552 55.52%
CYP inhibitory promiscuity - 0.7677 76.77%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4809 48.09%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.7473 74.73%
Skin irritation - 0.7533 75.33%
Skin corrosion - 0.9382 93.82%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3954 39.54%
Micronuclear + 0.7333 73.33%
Hepatotoxicity + 0.5933 59.33%
skin sensitisation - 0.6948 69.48%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.7995 79.95%
Acute Oral Toxicity (c) III 0.3684 36.84%
Estrogen receptor binding + 0.8300 83.00%
Androgen receptor binding + 0.7199 71.99%
Thyroid receptor binding - 0.5788 57.88%
Glucocorticoid receptor binding + 0.7390 73.90%
Aromatase binding + 0.6801 68.01%
PPAR gamma + 0.6980 69.80%
Honey bee toxicity - 0.8567 85.67%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9731 97.31%

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 98.85% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.71% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.74% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.22% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.17% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.68% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.88% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.17% 99.15%
CHEMBL340 P08684 Cytochrome P450 3A4 89.44% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.90% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.30% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.21% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.98% 94.00%
CHEMBL230 P35354 Cyclooxygenase-2 85.58% 89.63%
CHEMBL3401 O75469 Pregnane X receptor 84.09% 94.73%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.75% 93.40%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.71% 98.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.34% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.79% 93.03%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.61% 95.50%
CHEMBL2535 P11166 Glucose transporter 81.25% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.17% 95.89%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.72% 93.65%
CHEMBL5028 O14672 ADAM10 80.55% 97.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.52% 91.24%

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 163064263
LOTUS LTS0199000
wikiData Q105241924