PlantaeDB Logo
Login Sign-up

(2,10-Diacetyloxy-13-chloro-9-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl) acetate

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 7670c5bd-53e3-4a66-894a-f79629c1a24c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name (2,10-diacetyloxy-13-chloro-9-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl) acetate
SMILES (Canonical) CC1C(=O)OC2C13C(C4C(C(CCC45CO5)OC(=O)C)(C(C(C(O3)C(=C)C2Cl)OC(=O)C)O)C)OC(=O)C
SMILES (Isomeric) CC1C(=O)OC2C13C(C4C(C(CCC45CO5)OC(=O)C)(C(C(C(O3)C(=C)C2Cl)OC(=O)C)O)C)OC(=O)C
InChI InChI=1S/C26H33ClO11/c1-10-16(27)21-26(11(2)23(32)37-21)22(36-14(5)30)19-24(6,20(31)18(17(10)38-26)35-13(4)29)15(34-12(3)28)7-8-25(19)9-33-25/h11,15-22,31H,1,7-9H2,2-6H3
InChI Key ACHSPKSORUBMLQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C26H33ClO11
Molecular Weight 557.00 g/mol
Exact Mass 556.1711396 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 1.20
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2,10-Diacetyloxy-13-chloro-9-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl) acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9699 96.99%
Caco-2 - 0.7606 76.06%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.7758 77.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8302 83.02%
OATP1B3 inhibitior + 0.8761 87.61%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.6214 62.14%
P-glycoprotein inhibitior + 0.6665 66.65%
P-glycoprotein substrate - 0.5816 58.16%
CYP3A4 substrate + 0.7068 70.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8592 85.92%
CYP3A4 inhibition - 0.9237 92.37%
CYP2C9 inhibition - 0.8254 82.54%
CYP2C19 inhibition - 0.8247 82.47%
CYP2D6 inhibition - 0.8999 89.99%
CYP1A2 inhibition - 0.7027 70.27%
CYP2C8 inhibition + 0.4882 48.82%
CYP inhibitory promiscuity - 0.8941 89.41%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8938 89.38%
Carcinogenicity (trinary) Non-required 0.4781 47.81%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.9046 90.46%
Skin irritation - 0.5904 59.04%
Skin corrosion - 0.9023 90.23%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6230 62.30%
Micronuclear - 0.6600 66.00%
Hepatotoxicity + 0.5303 53.03%
skin sensitisation - 0.8251 82.51%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.8716 87.16%
Acute Oral Toxicity (c) III 0.5288 52.88%
Estrogen receptor binding + 0.7933 79.33%
Androgen receptor binding + 0.6881 68.81%
Thyroid receptor binding + 0.5591 55.91%
Glucocorticoid receptor binding + 0.7131 71.31%
Aromatase binding + 0.6889 68.89%
PPAR gamma + 0.7460 74.60%
Honey bee toxicity - 0.6688 66.88%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5550 55.50%
Fish aquatic toxicity + 0.9940 99.40%

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 93.63% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.89% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 89.75% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.49% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.47% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.43% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.26% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 88.08% 91.19%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.85% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.58% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.43% 99.23%
CHEMBL2581 P07339 Cathepsin D 84.58% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.56% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.53% 91.07%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.68% 93.03%
CHEMBL5255 O00206 Toll-like receptor 4 83.00% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.88% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.63% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.89% 92.94%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.80% 97.28%
CHEMBL5028 O14672 ADAM10 81.44% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.36% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.66% 97.09%

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 75232133
LOTUS LTS0121074
wikiData Q104909101