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[5'-formyl-3,4'-dihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-2-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

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Internal ID 920a7566-4b4e-4d40-9748-9e7d52369e2f
Taxonomy Organoheterocyclic compounds > Benzofurans
IUPAC Name [5'-formyl-3,4'-dihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-2-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H34O7/c1-13-6-7-20-23(3,4)22(30)19(31-14(2)28)10-24(20,5)25(13)9-16-18(32-25)8-15(11-26)17(12-27)21(16)29/h8,12-13,19-20,22,26,29-30H,6-7,9-11H2,1-5H3
InChI Key UDNDJMKIAPVLNW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H34O7
Molecular Weight 446.50 g/mol
Exact Mass 446.23045342 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.15
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5'-formyl-3,4'-dihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-2-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9767 97.67%
Caco-2 + 0.5054 50.54%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8761 87.61%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8090 80.90%
OATP1B3 inhibitior + 0.7918 79.18%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6614 66.14%
BSEP inhibitior + 0.7865 78.65%
P-glycoprotein inhibitior + 0.5878 58.78%
P-glycoprotein substrate - 0.5850 58.50%
CYP3A4 substrate + 0.6903 69.03%
CYP2C9 substrate - 0.5985 59.85%
CYP2D6 substrate - 0.8411 84.11%
CYP3A4 inhibition + 0.5140 51.40%
CYP2C9 inhibition - 0.5654 56.54%
CYP2C19 inhibition - 0.7207 72.07%
CYP2D6 inhibition - 0.9544 95.44%
CYP1A2 inhibition + 0.5820 58.20%
CYP2C8 inhibition + 0.6260 62.60%
CYP inhibitory promiscuity - 0.7275 72.75%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6062 60.62%
Eye corrosion - 0.9932 99.32%
Eye irritation - 0.9504 95.04%
Skin irritation - 0.7452 74.52%
Skin corrosion - 0.9546 95.46%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4401 44.01%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.6403 64.03%
skin sensitisation - 0.9366 93.66%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.6867 68.67%
Acute Oral Toxicity (c) III 0.4902 49.02%
Estrogen receptor binding + 0.8246 82.46%
Androgen receptor binding + 0.7238 72.38%
Thyroid receptor binding + 0.6353 63.53%
Glucocorticoid receptor binding + 0.8338 83.38%
Aromatase binding + 0.7600 76.00%
PPAR gamma + 0.6931 69.31%
Honey bee toxicity - 0.7531 75.31%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9948 99.48%

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 99.55% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.75% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.15% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.45% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.29% 89.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 90.42% 94.80%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.75% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.68% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.27% 95.17%
CHEMBL340 P08684 Cytochrome P450 3A4 89.18% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.21% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.21% 86.33%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 86.78% 98.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.33% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.91% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.68% 92.94%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.41% 91.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.09% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.61% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 82.30% 91.49%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.22% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.08% 92.62%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.45% 96.37%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.06% 99.17%

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.
There are no matching plants.

Cross-Links

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PubChem 162815235
LOTUS LTS0218482
wikiData Q104198095