PlantaeDB Logo
Login Sign-up

(10R,11R,12Z,17Z,19Z,21S,23R)-21,23-dihydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),6,12,17,19,25(28)-hexaene-2,8,14-trione

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 bd22331e-833c-42f7-ab20-56ca8b1e302c
Taxonomy Phenylpropanoids and polyketides > Macrolide lactams
IUPAC Name (10R,11R,12Z,17Z,19Z,21S,23R)-21,23-dihydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),6,12,17,19,25(28)-hexaene-2,8,14-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H37N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-21,26,32-33H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5-,10-9-,18-13-/t19-,20-,21-,26-/m1/s1
InChI Key POYSSLVLYAFLLJ-XLEHPGHPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H37N3O7
Molecular Weight 527.60 g/mol
Exact Mass 527.26315053 g/mol
Topological Polar Surface Area (TPSA) 142.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.45
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (10R,11R,12Z,17Z,19Z,21S,23R)-21,23-dihydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),6,12,17,19,25(28)-hexaene-2,8,14-trione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6811 68.11%
Caco-2 - 0.8089 80.89%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5848 58.48%
OATP2B1 inhibitior - 0.8579 85.79%
OATP1B1 inhibitior + 0.8703 87.03%
OATP1B3 inhibitior + 0.9259 92.59%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9485 94.85%
P-glycoprotein inhibitior + 0.8326 83.26%
P-glycoprotein substrate + 0.7597 75.97%
CYP3A4 substrate + 0.6455 64.55%
CYP2C9 substrate - 0.8244 82.44%
CYP2D6 substrate - 0.8867 88.67%
CYP3A4 inhibition - 0.9575 95.75%
CYP2C9 inhibition - 0.8449 84.49%
CYP2C19 inhibition - 0.7803 78.03%
CYP2D6 inhibition - 0.9145 91.45%
CYP1A2 inhibition - 0.7601 76.01%
CYP2C8 inhibition + 0.6095 60.95%
CYP inhibitory promiscuity - 0.9287 92.87%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.4455 44.55%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.9517 95.17%
Skin irritation - 0.7677 76.77%
Skin corrosion - 0.9185 91.85%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4453 44.53%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.8521 85.21%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8212 82.12%
Acute Oral Toxicity (c) III 0.5779 57.79%
Estrogen receptor binding + 0.7164 71.64%
Androgen receptor binding + 0.6292 62.92%
Thyroid receptor binding + 0.5774 57.74%
Glucocorticoid receptor binding + 0.7578 75.78%
Aromatase binding + 0.5469 54.69%
PPAR gamma + 0.6475 64.75%
Honey bee toxicity - 0.7502 75.02%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity - 0.7539 75.39%

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
CHEMBL2581 P07339 Cathepsin D 95.94% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.75% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.93% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.04% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.20% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.50% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.62% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.40% 94.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.36% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.52% 97.25%
CHEMBL4208 P20618 Proteasome component C5 89.14% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.58% 85.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.51% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.20% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.28% 97.21%
CHEMBL3401 O75469 Pregnane X receptor 83.73% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.02% 89.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 82.71% 93.65%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.27% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.58% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.26% 90.08%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.14% 96.39%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.70% 96.95%

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 23314923
LOTUS LTS0147330
wikiData Q105212767