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(7Z,9S,10R,11S,12S,13R,14S,15S,16R,17R,18E,20Z)-17-ethyl-2,4,10,12,14,16-hexahydroxy-9-(hydroxymethyl)-3,7,11,13,15,21-hexamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1,3,5(27),7,18,20,24-heptaene-6,22,26,28-tetrone

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 baec10ba-106b-44cc-b77a-0b6c5ee2d343
Taxonomy Benzenoids > Naphthalenes > Naphthoquinones
IUPAC Name (7Z,9S,10R,11S,12S,13R,14S,15S,16R,17R,18E,20Z)-17-ethyl-2,4,10,12,14,16-hexahydroxy-9-(hydroxymethyl)-3,7,11,13,15,21-hexamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1,3,5(27),7,18,20,24-heptaene-6,22,26,28-tetrone
SMILES (Canonical) CCC1C=CC=C(C(=O)NC2=CC(=O)C3=C(C(=C(C(=C3C2=O)O)C)O)C(=O)C(=CC(C(C(C(C(C(C(C1O)C)O)C)O)C)O)CO)C)C
SMILES (Isomeric) CC[C@@H]1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C(C(=C(C(=C3C2=O)O)C)O)C(=O)/C(=C\[C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H]([C@@H]1O)C)O)C)O)C)O)CO)/C)/C
InChI InChI=1S/C36H47NO11/c1-8-21-11-9-10-15(2)36(48)37-23-13-24(39)25-26(33(45)20(7)34(46)27(25)35(23)47)28(40)16(3)12-22(14-38)32(44)19(6)30(42)17(4)29(41)18(5)31(21)43/h9-13,17-19,21-22,29-32,38,41-46H,8,14H2,1-7H3,(H,37,48)/b11-9+,15-10-,16-12-/t17-,18-,19-,21-,22+,29-,30-,31+,32+/m1/s1
InChI Key UYPVSSHIUNIPSJ-JJTODREGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H47NO11
Molecular Weight 669.80 g/mol
Exact Mass 669.31491132 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 2.42
H-Bond Acceptor 11
H-Bond Donor 8
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (7Z,9S,10R,11S,12S,13R,14S,15S,16R,17R,18E,20Z)-17-ethyl-2,4,10,12,14,16-hexahydroxy-9-(hydroxymethyl)-3,7,11,13,15,21-hexamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1,3,5(27),7,18,20,24-heptaene-6,22,26,28-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9930 99.30%
Caco-2 - 0.8719 87.19%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7050 70.50%
OATP2B1 inhibitior - 0.5636 56.36%
OATP1B1 inhibitior + 0.8024 80.24%
OATP1B3 inhibitior + 0.9327 93.27%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9106 91.06%
P-glycoprotein inhibitior + 0.6790 67.90%
P-glycoprotein substrate + 0.6143 61.43%
CYP3A4 substrate + 0.6260 62.60%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8807 88.07%
CYP3A4 inhibition - 0.7712 77.12%
CYP2C9 inhibition - 0.6434 64.34%
CYP2C19 inhibition - 0.5892 58.92%
CYP2D6 inhibition - 0.8629 86.29%
CYP1A2 inhibition + 0.6422 64.22%
CYP2C8 inhibition + 0.5092 50.92%
CYP inhibitory promiscuity + 0.6138 61.38%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8971 89.71%
Carcinogenicity (trinary) Non-required 0.6347 63.47%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9243 92.43%
Skin irritation - 0.8026 80.26%
Skin corrosion - 0.9436 94.36%
Ames mutagenesis + 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7019 70.19%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5897 58.97%
skin sensitisation - 0.8386 83.86%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6623 66.23%
Acute Oral Toxicity (c) III 0.6673 66.73%
Estrogen receptor binding + 0.8101 81.01%
Androgen receptor binding + 0.7412 74.12%
Thyroid receptor binding + 0.5301 53.01%
Glucocorticoid receptor binding + 0.7012 70.12%
Aromatase binding + 0.6093 60.93%
PPAR gamma + 0.7441 74.41%
Honey bee toxicity - 0.8331 83.31%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.8503 85.03%

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 95.94% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.72% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.04% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.88% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.00% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 89.14% 94.75%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.19% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.04% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.61% 94.45%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.28% 96.90%
CHEMBL226 P30542 Adenosine A1 receptor 83.56% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.79% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.74% 97.25%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 81.61% 83.57%
CHEMBL4072 P07858 Cathepsin B 80.75% 93.67%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.11% 90.08%

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 163185872
LOTUS LTS0039725
wikiData Q105281808