PlantaeDB Logo
Login Sign-up

2-(19-Acetyloxy-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-6-yl)-3-methylbutanoic acid

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 00580c01-ce57-4ba7-838a-205b1fc14388
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name 2-(19-acetyloxy-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-6-yl)-3-methylbutanoic acid
SMILES (Canonical) CC1CCC2C(C(CCC23C1(CC4=C(C=C5C(=C4O3)CN(C5=O)C(C(C)C)C(=O)O)O)C)OC(=O)C)(C)C
SMILES (Isomeric) CC1CCC2C(C(CCC23C1(CC4=C(C=C5C(=C4O3)CN(C5=O)C(C(C)C)C(=O)O)O)C)OC(=O)C)(C)C
InChI InChI=1S/C30H41NO7/c1-15(2)24(27(35)36)31-14-20-18(26(31)34)12-21(33)19-13-29(7)16(3)8-9-22-28(5,6)23(37-17(4)32)10-11-30(22,29)38-25(19)20/h12,15-16,22-24,33H,8-11,13-14H2,1-7H3,(H,35,36)
InChI Key BVEXIWYXUHMACH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H41NO7
Molecular Weight 527.60 g/mol
Exact Mass 527.28830265 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 4.94
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-(19-Acetyloxy-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-6-yl)-3-methylbutanoic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7055 70.55%
Caco-2 - 0.6918 69.18%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6824 68.24%
OATP2B1 inhibitior - 0.8559 85.59%
OATP1B1 inhibitior + 0.8291 82.91%
OATP1B3 inhibitior + 0.9113 91.13%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9293 92.93%
P-glycoprotein inhibitior + 0.6248 62.48%
P-glycoprotein substrate - 0.5512 55.12%
CYP3A4 substrate + 0.6885 68.85%
CYP2C9 substrate - 0.7943 79.43%
CYP2D6 substrate - 0.8598 85.98%
CYP3A4 inhibition - 0.8311 83.11%
CYP2C9 inhibition - 0.7917 79.17%
CYP2C19 inhibition - 0.6247 62.47%
CYP2D6 inhibition - 0.8960 89.60%
CYP1A2 inhibition - 0.8580 85.80%
CYP2C8 inhibition + 0.6146 61.46%
CYP inhibitory promiscuity - 0.7997 79.97%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5844 58.44%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9186 91.86%
Skin irritation - 0.8146 81.46%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis - 0.5754 57.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5284 52.84%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.6674 66.74%
skin sensitisation - 0.8878 88.78%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.4945 49.45%
Acute Oral Toxicity (c) III 0.6469 64.69%
Estrogen receptor binding + 0.7293 72.93%
Androgen receptor binding + 0.6903 69.03%
Thyroid receptor binding + 0.5502 55.02%
Glucocorticoid receptor binding + 0.8086 80.86%
Aromatase binding + 0.7696 76.96%
PPAR gamma + 0.6529 65.29%
Honey bee toxicity - 0.7176 71.76%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5250 52.50%
Fish aquatic toxicity + 0.9786 97.86%

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 98.93% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.59% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.16% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.05% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.50% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.97% 93.40%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.54% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.32% 99.15%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.85% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.09% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.86% 86.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.81% 89.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.55% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.24% 99.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.05% 96.77%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.22% 93.04%
CHEMBL340 P08684 Cytochrome P450 3A4 83.89% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.63% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.17% 97.14%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.71% 97.28%

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 85400005
LOTUS LTS0157763
wikiData Q103817051