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7-[[(1R,2S,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methoxy]-6,8-dimethoxychromen-2-one

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 426552b5-6d20-4fb6-934e-03ccbf9dd342
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives
IUPAC Name 7-[[(1R,2S,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methoxy]-6,8-dimethoxychromen-2-one
SMILES (Canonical) CC1CC=C2C(C1(C)COC3=C(C=C4C=CC(=O)OC4=C3OC)OC)CCC(C2(C)C)O
SMILES (Isomeric) C[C@H]1CC=C2[C@H]([C@]1(C)COC3=C(C=C4C=CC(=O)OC4=C3OC)OC)CC[C@@H](C2(C)C)O
InChI InChI=1S/C26H34O6/c1-15-7-9-17-18(10-11-20(27)25(17,2)3)26(15,4)14-31-23-19(29-5)13-16-8-12-21(28)32-22(16)24(23)30-6/h8-9,12-13,15,18,20,27H,7,10-11,14H2,1-6H3/t15-,18+,20-,26+/m0/s1
InChI Key ZHXXIJSSOFKSHT-VIOYOKNYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H34O6
Molecular Weight 442.50 g/mol
Exact Mass 442.23553880 g/mol
Topological Polar Surface Area (TPSA) 74.20 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.96
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[[(1R,2S,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methoxy]-6,8-dimethoxychromen-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9907 99.07%
Caco-2 + 0.5207 52.07%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8527 85.27%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9230 92.30%
OATP1B3 inhibitior + 0.8754 87.54%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9799 97.99%
P-glycoprotein inhibitior + 0.7268 72.68%
P-glycoprotein substrate - 0.5367 53.67%
CYP3A4 substrate + 0.6370 63.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8040 80.40%
CYP3A4 inhibition - 0.6343 63.43%
CYP2C9 inhibition - 0.6190 61.90%
CYP2C19 inhibition - 0.5067 50.67%
CYP2D6 inhibition - 0.8790 87.90%
CYP1A2 inhibition + 0.7122 71.22%
CYP2C8 inhibition + 0.6500 65.00%
CYP inhibitory promiscuity - 0.8613 86.13%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.7076 70.76%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9120 91.20%
Skin irritation - 0.7599 75.99%
Skin corrosion - 0.9577 95.77%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7966 79.66%
Micronuclear - 0.7300 73.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.8458 84.58%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.9074 90.74%
Acute Oral Toxicity (c) III 0.3846 38.46%
Estrogen receptor binding + 0.9143 91.43%
Androgen receptor binding + 0.7220 72.20%
Thyroid receptor binding + 0.7839 78.39%
Glucocorticoid receptor binding + 0.7537 75.37%
Aromatase binding + 0.7188 71.88%
PPAR gamma + 0.7220 72.20%
Honey bee toxicity - 0.8863 88.63%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5849 58.49%
Fish aquatic toxicity + 0.9949 99.49%

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 98.21% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.52% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.94% 96.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.75% 96.95%
CHEMBL4040 P28482 MAP kinase ERK2 92.69% 83.82%
CHEMBL1937 Q92769 Histone deacetylase 2 92.27% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.80% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.34% 86.33%
CHEMBL2581 P07339 Cathepsin D 89.22% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.24% 99.17%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.10% 93.99%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.12% 97.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.83% 97.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.67% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.69% 92.62%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 84.42% 94.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.57% 95.89%
CHEMBL1871 P10275 Androgen Receptor 82.50% 96.43%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.50% 97.33%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.78% 90.24%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.23% 90.71%
CHEMBL4208 P20618 Proteasome component C5 81.18% 90.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.44% 95.83%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.38% 92.94%

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.
Artemisia tripartita

Cross-Links

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PubChem 162848421
LOTUS LTS0249549
wikiData Q105376099