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7-[(4-Hydroxyphenyl)methyl]-8-methoxy-2,2-dimethyl-3,4,5,6-tetrahydronaphtho[2,1-f]chromen-10-ol

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 c9a76244-9695-4f18-a9aa-abcc90ceaa33
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 7-[(4-hydroxyphenyl)methyl]-8-methoxy-2,2-dimethyl-3,4,5,6-tetrahydronaphtho[2,1-f]chromen-10-ol
SMILES (Canonical) CC1(CCC2=C(O1)C=CC3=C2CCC4=C3C(=CC(=C4CC5=CC=C(C=C5)O)OC)O)C
SMILES (Isomeric) CC1(CCC2=C(O1)C=CC3=C2CCC4=C3C(=CC(=C4CC5=CC=C(C=C5)O)OC)O)C
InChI InChI=1S/C27H28O4/c1-27(2)13-12-19-18-8-9-21-22(14-16-4-6-17(28)7-5-16)25(30-3)15-23(29)26(21)20(18)10-11-24(19)31-27/h4-7,10-11,15,28-29H,8-9,12-14H2,1-3H3
InChI Key QIXBWUHRQJSXBR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H28O4
Molecular Weight 416.50 g/mol
Exact Mass 416.19875937 g/mol
Topological Polar Surface Area (TPSA) 58.90 Ų
XlogP 6.00
Atomic LogP (AlogP) 5.57
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[(4-Hydroxyphenyl)methyl]-8-methoxy-2,2-dimethyl-3,4,5,6-tetrahydronaphtho[2,1-f]chromen-10-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9568 95.68%
Caco-2 - 0.5689 56.89%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7822 78.22%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.7735 77.35%
OATP1B3 inhibitior + 0.9379 93.79%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9887 98.87%
P-glycoprotein inhibitior + 0.8570 85.70%
P-glycoprotein substrate - 0.6274 62.74%
CYP3A4 substrate + 0.6587 65.87%
CYP2C9 substrate - 0.6092 60.92%
CYP2D6 substrate + 0.5444 54.44%
CYP3A4 inhibition - 0.7845 78.45%
CYP2C9 inhibition - 0.8346 83.46%
CYP2C19 inhibition - 0.7717 77.17%
CYP2D6 inhibition - 0.8805 88.05%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition + 0.8646 86.46%
CYP inhibitory promiscuity - 0.6994 69.94%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.7625 76.25%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.8311 83.11%
Skin irritation - 0.7967 79.67%
Skin corrosion - 0.9555 95.55%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7904 79.04%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.9046 90.46%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6512 65.12%
Acute Oral Toxicity (c) III 0.5621 56.21%
Estrogen receptor binding + 0.8988 89.88%
Androgen receptor binding + 0.8265 82.65%
Thyroid receptor binding + 0.7909 79.09%
Glucocorticoid receptor binding + 0.9125 91.25%
Aromatase binding + 0.6013 60.13%
PPAR gamma + 0.8373 83.73%
Honey bee toxicity - 0.7362 73.62%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9829 98.29%

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 99.29% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.08% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.68% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.01% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.65% 95.17%
CHEMBL242 Q92731 Estrogen receptor beta 92.91% 98.35%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.50% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.29% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.62% 95.89%
CHEMBL2535 P11166 Glucose transporter 90.05% 98.75%
CHEMBL4208 P20618 Proteasome component C5 88.89% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.87% 95.56%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 88.84% 91.79%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.34% 95.50%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.30% 93.99%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.97% 99.17%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.57% 95.78%
CHEMBL5555 O00767 Acyl-CoA desaturase 86.54% 97.50%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.45% 93.40%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 84.39% 85.00%
CHEMBL1255126 O15151 Protein Mdm4 84.00% 90.20%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 83.77% 97.03%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 83.66% 95.53%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.44% 97.14%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 83.09% 85.49%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.87% 93.10%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.61% 89.50%
CHEMBL3820 P35557 Hexokinase type IV 82.20% 91.96%
CHEMBL3194 P02766 Transthyretin 81.65% 90.71%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.70% 82.38%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.30% 97.28%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.26% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.02% 89.00%

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.
Spiranthes vernalis

Cross-Links

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PubChem 14583242
LOTUS LTS0044473
wikiData Q105222452