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(15R)-24-ethyl-5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-12-methyl-6-propan-2-yloctacyclo[14.11.1.12,10.03,8.04,26.020,28.022,27.014,29]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22,24,26-tridecaene-9,21-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 9947af89-3b10-4233-acb0-5fac13d3c4b0
Taxonomy Benzenoids > Perylenequinones
IUPAC Name (15R)-24-ethyl-5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-12-methyl-6-propan-2-yloctacyclo[14.11.1.12,10.03,8.04,26.020,28.022,27.014,29]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22,24,26-tridecaene-9,21-dione
SMILES (Canonical) CCC1=C(C2=C3C4=C5C6=C(C(=C(C(=C6C(C7=C(C=C(C(=C74)C(=O)C3=C1O)O)O)C8=CC=C(C=C8)O)O)C)O)C(=O)C9=C(C(=C(C2=C59)O)C(C)C)O)O
SMILES (Isomeric) CCC1=C(C2=C3C4=C5C6=C(C(=C(C(=C6[C@@H](C7=C(C=C(C(=C74)C(=O)C3=C1O)O)O)C8=CC=C(C=C8)O)O)C)O)C(=O)C9=C(C(=C(C2=C59)O)C(C)C)O)O
InChI InChI=1S/C41H30O11/c1-5-15-36(47)29-26-23-22-20(16(43)10-17(44)21(22)40(51)32(26)37(15)48)19(13-6-8-14(42)9-7-13)28-25-24(23)27-30(29)38(49)18(11(2)3)39(50)33(27)41(52)31(25)35(46)12(4)34(28)45/h6-11,19,42-50H,5H2,1-4H3/t19-/m1/s1
InChI Key SYRXFAYFMRPRIV-LJQANCHMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C41H30O11
Molecular Weight 698.70 g/mol
Exact Mass 698.17881177 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 8.30
Atomic LogP (AlogP) 7.04
H-Bond Acceptor 11
H-Bond Donor 9
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (15R)-24-ethyl-5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-12-methyl-6-propan-2-yloctacyclo[14.11.1.12,10.03,8.04,26.020,28.022,27.014,29]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22,24,26-tridecaene-9,21-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9904 99.04%
Caco-2 - 0.8267 82.67%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8627 86.27%
OATP2B1 inhibitior + 0.7154 71.54%
OATP1B1 inhibitior + 0.7200 72.00%
OATP1B3 inhibitior - 0.3311 33.11%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9174 91.74%
P-glycoprotein inhibitior - 0.4295 42.95%
P-glycoprotein substrate - 0.5702 57.02%
CYP3A4 substrate + 0.5780 57.80%
CYP2C9 substrate - 0.8012 80.12%
CYP2D6 substrate - 0.7902 79.02%
CYP3A4 inhibition - 0.8509 85.09%
CYP2C9 inhibition + 0.5554 55.54%
CYP2C19 inhibition - 0.5374 53.74%
CYP2D6 inhibition - 0.8777 87.77%
CYP1A2 inhibition + 0.6580 65.80%
CYP2C8 inhibition + 0.6326 63.26%
CYP inhibitory promiscuity + 0.5238 52.38%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8296 82.96%
Carcinogenicity (trinary) Non-required 0.6817 68.17%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.7547 75.47%
Skin irritation - 0.7760 77.60%
Skin corrosion - 0.9197 91.97%
Ames mutagenesis - 0.5437 54.37%
Human Ether-a-go-go-Related Gene inhibition + 0.8214 82.14%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.5033 50.33%
skin sensitisation - 0.8036 80.36%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity - 0.5222 52.22%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.8262 82.62%
Acute Oral Toxicity (c) III 0.6819 68.19%
Estrogen receptor binding + 0.8247 82.47%
Androgen receptor binding + 0.7974 79.74%
Thyroid receptor binding + 0.5715 57.15%
Glucocorticoid receptor binding + 0.7038 70.38%
Aromatase binding - 0.5181 51.81%
PPAR gamma + 0.7636 76.36%
Honey bee toxicity - 0.8817 88.17%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9964 99.64%

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
CHEMBL2581 P07339 Cathepsin D 97.48% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.38% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.05% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.53% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.52% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.28% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.21% 99.15%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.03% 90.71%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 90.73% 83.10%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.71% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.94% 89.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 87.70% 97.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.66% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.15% 89.62%
CHEMBL4581 P52732 Kinesin-like protein 1 83.03% 93.18%
CHEMBL3401 O75469 Pregnane X receptor 82.44% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.34% 95.89%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 82.22% 91.79%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.51% 96.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.01% 96.47%

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 163018664
LOTUS LTS0107420
wikiData Q105263752