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(7E,9S,10S,11R,12E,14S,16E,19E,22E,24Z,26Z)-31-chloro-4,10,14-trihydroxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,19,22,24,26,30-undecaene-6,18,28,32,34-pentone

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 f67c38eb-5a66-4443-91f7-38bf8b7e7dc4
Taxonomy Benzenoids > Naphthalenes > Naphthoquinones
IUPAC Name (7E,9S,10S,11R,12E,14S,16E,19E,22E,24Z,26Z)-31-chloro-4,10,14-trihydroxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,19,22,24,26,30-undecaene-6,18,28,32,34-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H44ClNO8/c1-21-11-9-8-10-12-24(4)40(50)42-34-33(41)39(49)31-29(38(34)48)20-27(7)37(47)32(31)36(46)26(6)19-25(5)35(45)23(3)15-17-28(43)16-14-22(2)30(44)18-13-21/h8-15,17-21,23,25,28,35,43,45,47H,16H2,1-7H3,(H,42,50)/b10-8-,11-9+,17-15+,18-13+,22-14+,24-12-,26-19+/t21?,23-,25+,28+,35+/m1/s1
InChI Key JSMVZFYACKSJMI-KAWLLKJVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H44ClNO8
Molecular Weight 702.20 g/mol
Exact Mass 701.2755451 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP 7.30
Atomic LogP (AlogP) 6.50
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (7E,9S,10S,11R,12E,14S,16E,19E,22E,24Z,26Z)-31-chloro-4,10,14-trihydroxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,19,22,24,26,30-undecaene-6,18,28,32,34-pentone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.8462 84.62%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6478 64.78%
OATP2B1 inhibitior + 0.7227 72.27%
OATP1B1 inhibitior + 0.8478 84.78%
OATP1B3 inhibitior + 0.9370 93.70%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9878 98.78%
P-glycoprotein inhibitior + 0.7507 75.07%
P-glycoprotein substrate + 0.6729 67.29%
CYP3A4 substrate + 0.7195 71.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8708 87.08%
CYP3A4 inhibition - 0.6458 64.58%
CYP2C9 inhibition - 0.6447 64.47%
CYP2C19 inhibition - 0.5878 58.78%
CYP2D6 inhibition - 0.8510 85.10%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition + 0.7066 70.66%
CYP inhibitory promiscuity - 0.5220 52.20%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7181 71.81%
Carcinogenicity (trinary) Danger 0.4193 41.93%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9185 91.85%
Skin irritation - 0.7885 78.85%
Skin corrosion - 0.9422 94.22%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7993 79.93%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.7625 76.25%
skin sensitisation - 0.8543 85.43%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.5549 55.49%
Acute Oral Toxicity (c) III 0.6020 60.20%
Estrogen receptor binding + 0.7947 79.47%
Androgen receptor binding + 0.8074 80.74%
Thyroid receptor binding + 0.6447 64.47%
Glucocorticoid receptor binding + 0.7859 78.59%
Aromatase binding + 0.5633 56.33%
PPAR gamma + 0.7431 74.31%
Honey bee toxicity - 0.7580 75.80%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9496 94.96%

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 99.15% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.90% 96.77%
CHEMBL2581 P07339 Cathepsin D 95.84% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 95.84% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.46% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.42% 96.21%
CHEMBL5145 P15056 Serine/threonine-protein kinase B-raf 92.00% 97.90%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.44% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.64% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.18% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.62% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.78% 93.03%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 87.08% 85.11%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 86.43% 83.57%
CHEMBL4530 P00488 Coagulation factor XIII 84.86% 96.00%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 84.82% 86.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.25% 96.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.64% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 83.29% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.39% 94.45%
CHEMBL1871 P10275 Androgen Receptor 82.10% 96.43%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.47% 93.40%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.31% 96.90%
CHEMBL4581 P52732 Kinesin-like protein 1 81.07% 93.18%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.87% 89.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.49% 97.09%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 80.44% 95.52%
CHEMBL4208 P20618 Proteasome component C5 80.24% 90.00%

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 163189024
LOTUS LTS0182906
wikiData Q105134457