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[(1S,2S,3S,5R,6R,7S)-1,3-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-8-oxo-5-prop-2-enyl-2-bicyclo[3.2.1]octanyl] 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

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Internal ID 2fd60102-0dbb-4c58-8d8f-fb2f42388ada
Taxonomy Organoheterocyclic compounds > Benzodioxoles
IUPAC Name [(1S,2S,3S,5R,6R,7S)-1,3-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-8-oxo-5-prop-2-enyl-2-bicyclo[3.2.1]octanyl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H30O8/c1-7-8-23-11-18(28-5)21(32-14(3)25)24(29-6,22(23)26)19(13(23)2)15-9-16(27-4)20-17(10-15)30-12-31-20/h7,9-10,13,18-19,21H,1,8,11-12H2,2-6H3/t13-,18+,19+,21+,23-,24+/m1/s1
InChI Key KOMFWEOJBIDGEU-HTLSXTODSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C24H30O8
Molecular Weight 446.50 g/mol
Exact Mass 446.19406791 g/mol
Topological Polar Surface Area (TPSA) 89.50 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.02
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,3S,5R,6R,7S)-1,3-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-8-oxo-5-prop-2-enyl-2-bicyclo[3.2.1]octanyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9936 99.36%
Caco-2 - 0.5550 55.50%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6716 67.16%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8823 88.23%
OATP1B3 inhibitior + 0.8520 85.20%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7488 74.88%
P-glycoprotein inhibitior + 0.7327 73.27%
P-glycoprotein substrate - 0.5650 56.50%
CYP3A4 substrate + 0.6498 64.98%
CYP2C9 substrate - 0.5931 59.31%
CYP2D6 substrate - 0.8343 83.43%
CYP3A4 inhibition + 0.9259 92.59%
CYP2C9 inhibition - 0.6466 64.66%
CYP2C19 inhibition - 0.5225 52.25%
CYP2D6 inhibition - 0.8739 87.39%
CYP1A2 inhibition - 0.9216 92.16%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity + 0.7123 71.23%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5017 50.17%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.8890 88.90%
Skin irritation - 0.7792 77.92%
Skin corrosion - 0.9285 92.85%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5246 52.46%
Micronuclear + 0.5392 53.92%
Hepatotoxicity + 0.5426 54.26%
skin sensitisation - 0.6175 61.75%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity + 0.6890 68.90%
Acute Oral Toxicity (c) III 0.4586 45.86%
Estrogen receptor binding + 0.8170 81.70%
Androgen receptor binding + 0.6843 68.43%
Thyroid receptor binding + 0.6711 67.11%
Glucocorticoid receptor binding + 0.8077 80.77%
Aromatase binding + 0.6073 60.73%
PPAR gamma + 0.6575 65.75%
Honey bee toxicity - 0.6068 60.68%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9919 99.19%

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 99.26% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.26% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.78% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.65% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.14% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.17% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.46% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.27% 89.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.09% 89.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.83% 92.62%
CHEMBL2581 P07339 Cathepsin D 88.67% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 88.31% 91.19%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.06% 92.94%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.93% 94.80%
CHEMBL3401 O75469 Pregnane X receptor 84.44% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.33% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.12% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.04% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.78% 95.50%
CHEMBL4208 P20618 Proteasome component C5 82.65% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.43% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.41% 91.07%
CHEMBL4530 P00488 Coagulation factor XIII 82.11% 96.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.70% 96.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.04% 93.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162820303
LOTUS LTS0130710
wikiData Q105143874