PlantaeDB Logo
Login Sign-up

CID 23305261

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 2b2252ad-313c-469d-84e2-ad3a6ed0d418
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(1S,3Z,5E,7S,9Z,11Z,13S,15R,19R)-7-hydroxy-2-[[(2R)-2-hydroxypropanoyl]amino]-1,4,10,19-tetramethyl-17,18-dioxo-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-13-yl] acetate
SMILES (Canonical) CC1C2CC(C=CC(=CCC(C=CC(=CC(C(C1=O)(C(=O)O2)C)NC(=O)C(C)O)C)O)C)OC(=O)C
SMILES (Isomeric) C[C@@H]1[C@H]2C[C@@H](/C=C\C(=C/C[C@@H](/C=C/C(=C\C([C@@](C1=O)(C(=O)O2)C)NC(=O)[C@@H](C)O)/C)O)\C)OC(=O)C
InChI InChI=1S/C27H37NO8/c1-15-7-10-20(31)11-8-16(2)13-23(28-25(33)18(4)29)27(6)24(32)17(3)22(36-26(27)34)14-21(12-9-15)35-19(5)30/h7-9,11-13,17-18,20-23,29,31H,10,14H2,1-6H3,(H,28,33)/b11-8+,12-9-,15-7-,16-13-/t17-,18-,20+,21-,22-,23?,27+/m1/s1
InChI Key WDAIURVMANXCNS-ZEARGDHPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C27H37NO8
Molecular Weight 503.60 g/mol
Exact Mass 503.25191714 g/mol
Topological Polar Surface Area (TPSA) 139.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.08
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

Top
23498-36-4
[(1S,3Z,5E,7S,9Z,11Z,13S,15R,19R)-7-hydroxy-2-[[(2R)-2-hydroxypropanoyl]amino]-1,4,10,19-tetramethyl-17,18-dioxo-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-13-yl] acetate
[(1S,3Z,5Z,7S,9Z,11Z,13S,15R,19R)-7-hydroxy-2-[[(2R)-2-hydroxypropanoyl]amino]-1,4,10,19-tetramethyl-17,18-dioxo-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-13-yl] acetate

2D Structure

Top
2D Structure of CID 23305261

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6119 61.19%
Caco-2 - 0.7474 74.74%
Blood Brain Barrier - 1.0000 100.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5090 50.90%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8358 83.58%
OATP1B3 inhibitior + 0.9525 95.25%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8607 86.07%
P-glycoprotein inhibitior + 0.7902 79.02%
P-glycoprotein substrate + 0.6696 66.96%
CYP3A4 substrate + 0.6995 69.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8856 88.56%
CYP3A4 inhibition - 0.9714 97.14%
CYP2C9 inhibition - 0.9350 93.50%
CYP2C19 inhibition - 0.9309 93.09%
CYP2D6 inhibition - 0.9515 95.15%
CYP1A2 inhibition - 0.9246 92.46%
CYP2C8 inhibition - 0.5668 56.68%
CYP inhibitory promiscuity - 0.9706 97.06%
UGT catelyzed - 0.6638 66.38%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5648 56.48%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9541 95.41%
Skin irritation - 0.7470 74.70%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4017 40.17%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.6458 64.58%
skin sensitisation - 0.8407 84.07%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.6836 68.36%
Acute Oral Toxicity (c) IV 0.5517 55.17%
Estrogen receptor binding + 0.6897 68.97%
Androgen receptor binding + 0.5783 57.83%
Thyroid receptor binding + 0.5228 52.28%
Glucocorticoid receptor binding + 0.7114 71.14%
Aromatase binding + 0.5747 57.47%
PPAR gamma + 0.6429 64.29%
Honey bee toxicity - 0.7198 71.98%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity - 0.4460 44.60%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.64% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.89% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.13% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.96% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.88% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.18% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 88.84% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.63% 91.07%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.34% 96.47%
CHEMBL2581 P07339 Cathepsin D 88.10% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.67% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.18% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.30% 93.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.96% 97.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.45% 89.50%
CHEMBL5028 O14672 ADAM10 83.15% 97.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.09% 95.71%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.10% 97.21%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.10% 94.80%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.86% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.63% 96.61%
CHEMBL2996 Q05655 Protein kinase C delta 80.26% 97.79%

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 23305261
LOTUS LTS0023746
wikiData Q105302208