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[5'-formyl-3,4'-dihydroxy-6'-(hydroxymethyl)-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-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 4927e621-318d-47a6-a08e-d552dd3a9529
Taxonomy Organoheterocyclic compounds > Benzofurans
IUPAC Name [5'-formyl-3,4'-dihydroxy-6'-(hydroxymethyl)-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3H-1-benzofuran]-2-yl] acetate
SMILES (Canonical) CC1CCC2C(C(C(CC2(C13CC4=C(O3)C=C(C(=C4O)C=O)CO)C)O)OC(=O)C)(C)C
SMILES (Isomeric) CC1CCC2C(C(C(CC2(C13CC4=C(O3)C=C(C(=C4O)C=O)CO)C)O)OC(=O)C)(C)C
InChI InChI=1S/C25H34O7/c1-13-6-7-20-23(3,4)22(31-14(2)28)18(29)10-24(20,5)25(13)9-16-19(32-25)8-15(11-26)17(12-27)21(16)30/h8,12-13,18,20,22,26,29-30H,6-7,9-11H2,1-5H3
InChI Key NBHMHKSBJDGUEU-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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BS-1112

2D Structure

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2D Structure of [5'-formyl-3,4'-dihydroxy-6'-(hydroxymethyl)-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-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 + 0.9844 98.44%
Caco-2 - 0.5575 55.75%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8413 84.13%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8046 80.46%
OATP1B3 inhibitior + 0.8416 84.16%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7407 74.07%
BSEP inhibitior + 0.5656 56.56%
P-glycoprotein inhibitior - 0.4301 43.01%
P-glycoprotein substrate - 0.5133 51.33%
CYP3A4 substrate + 0.6870 68.70%
CYP2C9 substrate - 0.5985 59.85%
CYP2D6 substrate - 0.8411 84.11%
CYP3A4 inhibition + 0.6443 64.43%
CYP2C9 inhibition - 0.6473 64.73%
CYP2C19 inhibition - 0.7850 78.50%
CYP2D6 inhibition - 0.9521 95.21%
CYP1A2 inhibition + 0.5400 54.00%
CYP2C8 inhibition + 0.6051 60.51%
CYP inhibitory promiscuity - 0.8138 81.38%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5948 59.48%
Eye corrosion - 0.9938 99.38%
Eye irritation - 0.9409 94.09%
Skin irritation - 0.7022 70.22%
Skin corrosion - 0.9541 95.41%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3949 39.49%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6209 62.09%
skin sensitisation - 0.9301 93.01%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7427 74.27%
Acute Oral Toxicity (c) III 0.4051 40.51%
Estrogen receptor binding + 0.8375 83.75%
Androgen receptor binding + 0.7210 72.10%
Thyroid receptor binding + 0.5553 55.53%
Glucocorticoid receptor binding + 0.8397 83.97%
Aromatase binding + 0.8286 82.86%
PPAR gamma + 0.7570 75.70%
Honey bee toxicity - 0.7370 73.70%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9922 99.22%

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 99.68% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.76% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.19% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.28% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.15% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.95% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 89.54% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.90% 100.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.47% 94.80%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.43% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.81% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.72% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.58% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.55% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.28% 86.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.97% 95.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.93% 94.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.52% 89.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.17% 92.62%
CHEMBL1951 P21397 Monoamine oxidase A 82.65% 91.49%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.09% 93.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.96% 91.71%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 81.52% 98.11%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.72% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.51% 94.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.18% 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 156023425
LOTUS LTS0116939
wikiData Q104172249