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(7Z,9S,10S,11R,12R,13R,14R,15R,16S,17S,18E,20Z)-4,10,12,14,16-pentahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-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 d4bd16ef-3022-49fd-a8c2-05d90cb602c5
Taxonomy Benzenoids > Naphthalenes > Naphthoquinones
IUPAC Name (7Z,9S,10S,11R,12R,13R,14R,15R,16S,17S,18E,20Z)-4,10,12,14,16-pentahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H45NO10/c1-15-9-8-10-16(2)35(46)36-24-13-25(38)26-23(34(24)45)12-18(4)30(41)27(26)29(40)17(3)11-22(14-37)33(44)21(7)32(43)20(6)31(42)19(5)28(15)39/h8-13,15,19-22,28,31-33,37,39,41-44H,14H2,1-7H3,(H,36,46)/b9-8+,16-10-,17-11-/t15-,19+,20+,21-,22-,28-,31+,32-,33+/m0/s1
InChI Key DWSNNJANRGBGNU-WDTJRMAASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H45NO10
Molecular Weight 639.70 g/mol
Exact Mass 639.30434663 g/mol
Topological Polar Surface Area (TPSA) 202.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 2.32
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (7Z,9S,10S,11R,12R,13R,14R,15R,16S,17S,18E,20Z)-4,10,12,14,16-pentahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-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 + 0.9898 98.98%
Caco-2 - 0.8668 86.68%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7026 70.26%
OATP2B1 inhibitior + 0.5777 57.77%
OATP1B1 inhibitior + 0.8201 82.01%
OATP1B3 inhibitior + 0.9300 93.00%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9406 94.06%
P-glycoprotein inhibitior + 0.6867 68.67%
P-glycoprotein substrate + 0.6296 62.96%
CYP3A4 substrate + 0.6530 65.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8871 88.71%
CYP3A4 inhibition - 0.7665 76.65%
CYP2C9 inhibition - 0.6648 66.48%
CYP2C19 inhibition - 0.6372 63.72%
CYP2D6 inhibition - 0.8693 86.93%
CYP1A2 inhibition + 0.5991 59.91%
CYP2C8 inhibition + 0.5975 59.75%
CYP inhibitory promiscuity + 0.5789 57.89%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9171 91.71%
Carcinogenicity (trinary) Non-required 0.6413 64.13%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9268 92.68%
Skin irritation - 0.8060 80.60%
Skin corrosion - 0.9460 94.60%
Ames mutagenesis + 0.6130 61.30%
Human Ether-a-go-go-Related Gene inhibition + 0.6843 68.43%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5361 53.61%
skin sensitisation - 0.8457 84.57%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.5437 54.37%
Acute Oral Toxicity (c) III 0.6638 66.38%
Estrogen receptor binding + 0.7706 77.06%
Androgen receptor binding + 0.7490 74.90%
Thyroid receptor binding + 0.5607 56.07%
Glucocorticoid receptor binding + 0.6873 68.73%
Aromatase binding + 0.5539 55.39%
PPAR gamma + 0.7377 73.77%
Honey bee toxicity - 0.8206 82.06%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.8078 80.78%

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 97.39% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.87% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.41% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.93% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.46% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.32% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 92.09% 94.75%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.69% 96.38%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.91% 85.11%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.67% 96.67%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.40% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.39% 99.23%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.00% 96.90%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.86% 96.21%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 82.65% 95.52%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.56% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.20% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 81.79% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.66% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.01% 99.15%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 80.96% 83.57%
CHEMBL4530 P00488 Coagulation factor XIII 80.53% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 80.39% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.23% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.03% 91.07%

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 163186248
LOTUS LTS0032353
wikiData Q104990729