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[(1S,13R,14R,15E)-18-Methoxy-13,14-dimethyl-19,20-dioxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,15,17-pentaen-12-yl] (Z)-2-methylbut-2-enoate

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

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Internal ID cb48ba8a-45b0-4bcc-92b8-5583af4476b6
Taxonomy Organoheterocyclic compounds > Benzodioxoles
IUPAC Name [(1S,13R,14R,15Z)-18-methoxy-13,14-dimethyl-19,20-dioxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,15,17-pentaen-12-yl] (Z)-2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C(C(C=C2C=C(C(=O)C(=O)C23COC4=C3C1=CC5=C4OCO5)OC)C)C
SMILES (Isomeric) C/C=C(/C)\C(=O)OC1[C@@H]([C@@H](/C=C\2/C=C(C(=O)C(=O)[C@@]23COC4=C3C1=CC5=C4OCO5)OC)C)C
InChI InChI=1S/C26H26O8/c1-6-12(2)25(29)34-21-14(4)13(3)7-15-8-17(30-5)20(27)24(28)26(15)10-31-23-19(26)16(21)9-18-22(23)33-11-32-18/h6-9,13-14,21H,10-11H2,1-5H3/b12-6-,15-7-/t13-,14-,21?,26+/m1/s1
InChI Key PFTANZOUWVSEQC-CYBFFYOXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H26O8
Molecular Weight 466.50 g/mol
Exact Mass 466.16276778 g/mol
Topological Polar Surface Area (TPSA) 97.40 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.49
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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[(1S,13R,14R,15E)-18-Methoxy-13,14-dimethyl-19,20-dioxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,15,17-pentaen-12-yl] (Z)-2-methylbut-2-enoate

2D Structure

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2D Structure of [(1S,13R,14R,15E)-18-Methoxy-13,14-dimethyl-19,20-dioxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,15,17-pentaen-12-yl] (Z)-2-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9933 99.33%
Caco-2 + 0.6129 61.29%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7505 75.05%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8743 87.43%
OATP1B3 inhibitior + 0.9636 96.36%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9791 97.91%
P-glycoprotein inhibitior + 0.9314 93.14%
P-glycoprotein substrate + 0.5081 50.81%
CYP3A4 substrate + 0.6565 65.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8714 87.14%
CYP3A4 inhibition + 0.8724 87.24%
CYP2C9 inhibition + 0.7192 71.92%
CYP2C19 inhibition + 0.7848 78.48%
CYP2D6 inhibition - 0.7449 74.49%
CYP1A2 inhibition - 0.6204 62.04%
CYP2C8 inhibition + 0.4914 49.14%
CYP inhibitory promiscuity + 0.8673 86.73%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9443 94.43%
Carcinogenicity (trinary) Danger 0.4457 44.57%
Eye corrosion - 0.9812 98.12%
Eye irritation - 0.9214 92.14%
Skin irritation - 0.7617 76.17%
Skin corrosion - 0.9429 94.29%
Ames mutagenesis + 0.5709 57.09%
Human Ether-a-go-go-Related Gene inhibition - 0.4069 40.69%
Micronuclear + 0.6874 68.74%
Hepatotoxicity + 0.5178 51.78%
skin sensitisation - 0.5542 55.42%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity + 0.6928 69.28%
Acute Oral Toxicity (c) III 0.5295 52.95%
Estrogen receptor binding + 0.8429 84.29%
Androgen receptor binding + 0.6821 68.21%
Thyroid receptor binding + 0.6244 62.44%
Glucocorticoid receptor binding + 0.8891 88.91%
Aromatase binding - 0.5078 50.78%
PPAR gamma + 0.7447 74.47%
Honey bee toxicity - 0.6332 63.32%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9858 98.58%

Targets

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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 98.20% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.55% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.48% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.07% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.76% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.64% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.07% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.73% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.35% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 88.31% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.76% 100.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.72% 94.80%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.21% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.81% 99.23%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.06% 98.75%
CHEMBL325 Q13547 Histone deacetylase 1 83.93% 95.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.04% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.27% 94.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.63% 91.07%

Plants that contains it

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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.
Kadsura heteroclita

Cross-Links

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PubChem 22525188
NPASS NPC110167
LOTUS LTS0024294
wikiData Q105207966