PlantaeDB Logo
Login Sign-up

(7Z,9R,10R,11S,12E,14R,16E,18R,20R,21R,22Z,24Z,26E)-4,10,14,18,20-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,28,32,34-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

Top
Internal ID 29795667-0fac-4650-98ee-b3f62448db4d
Taxonomy Benzenoids > Naphthalenes > Naphthoquinones
IUPAC Name (7Z,9R,10R,11S,12E,14R,16E,18R,20R,21R,22Z,24Z,26E)-4,10,14,18,20-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,28,32,34-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H49NO9/c1-21-11-9-8-10-12-24(4)40(50)41-30-19-33(45)34-29(39(30)49)18-27(7)38(48)35(34)37(47)26(6)17-25(5)36(46)23(3)14-16-28(42)15-13-22(2)32(44)20-31(21)43/h8-14,16-19,21,23,25,28,31-32,36,42-44,46,48H,15,20H2,1-7H3,(H,41,50)/b10-8-,11-9-,16-14+,22-13+,24-12+,26-17-/t21-,23+,25-,28-,31-,32-,36-/m1/s1
InChI Key KAIKPZMKOSKFQZ-LIVJBHCLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C40H49NO9
Molecular Weight 687.80 g/mol
Exact Mass 687.34073214 g/mol
Topological Polar Surface Area (TPSA) 181.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.92
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 0

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (7Z,9R,10R,11S,12E,14R,16E,18R,20R,21R,22Z,24Z,26E)-4,10,14,18,20-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,28,32,34-tetrone

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9923 99.23%
Caco-2 - 0.8580 85.80%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.6209 62.09%
OATP2B1 inhibitior + 0.7212 72.12%
OATP1B1 inhibitior + 0.8502 85.02%
OATP1B3 inhibitior + 0.9401 94.01%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9644 96.44%
P-glycoprotein inhibitior + 0.7218 72.18%
P-glycoprotein substrate + 0.7355 73.55%
CYP3A4 substrate + 0.7037 70.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8757 87.57%
CYP3A4 inhibition - 0.6296 62.96%
CYP2C9 inhibition - 0.7153 71.53%
CYP2C19 inhibition - 0.6200 62.00%
CYP2D6 inhibition - 0.8624 86.24%
CYP1A2 inhibition - 0.6012 60.12%
CYP2C8 inhibition + 0.6479 64.79%
CYP inhibitory promiscuity - 0.5757 57.57%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9411 94.11%
Carcinogenicity (trinary) Non-required 0.5531 55.31%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9185 91.85%
Skin irritation - 0.7909 79.09%
Skin corrosion - 0.9436 94.36%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7525 75.25%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8663 86.63%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.4780 47.80%
Acute Oral Toxicity (c) III 0.5774 57.74%
Estrogen receptor binding + 0.8032 80.32%
Androgen receptor binding + 0.7610 76.10%
Thyroid receptor binding + 0.5978 59.78%
Glucocorticoid receptor binding + 0.7330 73.30%
Aromatase binding - 0.4907 49.07%
PPAR gamma + 0.7298 72.98%
Honey bee toxicity - 0.7427 74.27%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9038 90.38%

Targets

Top

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 98.24% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 97.00% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.57% 95.56%
CHEMBL2581 P07339 Cathepsin D 95.97% 98.95%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 95.81% 95.52%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 95.59% 95.52%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.53% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.94% 96.77%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.23% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.60% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.61% 90.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.49% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.09% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.64% 96.21%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.61% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.29% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.65% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.23% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.16% 95.89%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.53% 96.67%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.51% 94.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.42% 91.03%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.36% 93.99%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.06% 90.08%
CHEMBL4530 P00488 Coagulation factor XIII 83.79% 96.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.34% 92.94%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.24% 97.21%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.22% 91.07%
CHEMBL325 Q13547 Histone deacetylase 1 80.42% 95.92%

Plants that contains it

Top
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

Top
PubChem 163025777
LOTUS LTS0155419
wikiData Q105137840