PlantaeDB Logo
Login Sign-up

(9S,10S,11S,14S,20S,21S)-31-amino-4,10,14,20-tetrahydroxy-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-6,18,28,32,34-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

Top
Internal ID 6545691e-b155-4b72-aece-c551e353d812
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (9S,10S,11S,14S,20S,21S)-31-amino-4,10,14,20-tetrahydroxy-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-6,18,28,32,34-pentone
SMILES (Canonical) CC1C=CC=CC=C(C(=O)NC2=C(C(=O)C3=C(C2=O)C=C(C(=C3C(=O)C(=CC(C(C(C=CC(CC=C(C(=O)CC1O)C)O)C)O)C)C)O)C)N)C
SMILES (Isomeric) C[C@H]1C=CC=CC=C(C(=O)NC2=C(C(=O)C3=C(C2=O)C=C(C(=C3C(=O)C(=C[C@@H]([C@H]([C@H](C=C[C@H](CC=C(C(=O)C[C@@H]1O)C)O)C)O)C)C)O)C)N)C
InChI InChI=1S/C40H48N2O9/c1-20-11-9-8-10-12-23(4)40(51)42-34-33(41)39(50)31-28(38(34)49)18-26(7)37(48)32(31)36(47)25(6)17-24(5)35(46)22(3)14-16-27(43)15-13-21(2)30(45)19-29(20)44/h8-14,16-18,20,22,24,27,29,35,43-44,46,48H,15,19,41H2,1-7H3,(H,42,51)/t20-,22-,24-,27-,29-,35-/m0/s1
InChI Key JUWFHSXVGJIUPA-RRJKCPLYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C40H48N2O9
Molecular Weight 700.80 g/mol
Exact Mass 700.33598111 g/mol
Topological Polar Surface Area (TPSA) 204.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.41
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 0

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (9S,10S,11S,14S,20S,21S)-31-amino-4,10,14,20-tetrahydroxy-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-6,18,28,32,34-pentone

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9929 99.29%
Caco-2 - 0.8522 85.22%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6039 60.39%
OATP2B1 inhibitior + 0.7227 72.27%
OATP1B1 inhibitior + 0.8419 84.19%
OATP1B3 inhibitior + 0.9424 94.24%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9568 95.68%
BSEP inhibitior + 0.9642 96.42%
P-glycoprotein inhibitior + 0.7545 75.45%
P-glycoprotein substrate + 0.7588 75.88%
CYP3A4 substrate + 0.6912 69.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8590 85.90%
CYP3A4 inhibition - 0.5919 59.19%
CYP2C9 inhibition - 0.7171 71.71%
CYP2C19 inhibition - 0.6605 66.05%
CYP2D6 inhibition - 0.8660 86.60%
CYP1A2 inhibition - 0.6447 64.47%
CYP2C8 inhibition + 0.6700 67.00%
CYP inhibitory promiscuity - 0.8109 81.09%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7922 79.22%
Carcinogenicity (trinary) Non-required 0.5622 56.22%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9205 92.05%
Skin irritation - 0.8011 80.11%
Skin corrosion - 0.9419 94.19%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7400 74.00%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.7750 77.50%
skin sensitisation - 0.8670 86.70%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.5382 53.82%
Acute Oral Toxicity (c) III 0.6261 62.61%
Estrogen receptor binding + 0.8136 81.36%
Androgen receptor binding + 0.7534 75.34%
Thyroid receptor binding + 0.6141 61.41%
Glucocorticoid receptor binding + 0.7649 76.49%
Aromatase binding + 0.5841 58.41%
PPAR gamma + 0.7395 73.95%
Honey bee toxicity - 0.7202 72.02%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9053 90.53%

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 99.07% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.60% 95.56%
CHEMBL2581 P07339 Cathepsin D 95.94% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 95.14% 96.21%
CHEMBL1937 Q92769 Histone deacetylase 2 94.66% 94.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.56% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.82% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.80% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.35% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.34% 100.00%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 89.15% 95.52%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.63% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.48% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.22% 93.03%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.56% 99.15%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.25% 92.94%
CHEMBL5145 P15056 Serine/threonine-protein kinase B-raf 86.08% 97.90%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.99% 94.00%
CHEMBL4530 P00488 Coagulation factor XIII 82.66% 96.00%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 81.30% 86.00%
CHEMBL4581 P52732 Kinesin-like protein 1 81.29% 93.18%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.95% 93.04%
CHEMBL217 P14416 Dopamine D2 receptor 80.82% 95.62%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.37% 97.33%

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 139584546
LOTUS LTS0189227
wikiData Q77371192