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3-[[3-(2-Hydroxypropan-2-yl)-6a,10b-dimethyl-8-methylidene-1,2,3,4a,5,6,7,9,10,10a-decahydrobenzo[f]chromen-7-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-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 de3ec887-f66a-4b8b-b960-e63b778eb764
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 3-[[3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-8-methylidene-1,2,3,4a,5,6,7,9,10,10a-decahydrobenzo[f]chromen-7-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one
SMILES (Canonical) CC1=C(OC(=C(C1=O)CC2C(=C)CCC3C2(CCC4C3(CCC(O4)C(C)(C)O)C)C)OC)C
SMILES (Isomeric) CC1=C(OC(=C(C1=O)CC2C(=C)CCC3C2(CCC4C3(CCC(O4)C(C)(C)O)C)C)OC)C
InChI InChI=1S/C28H42O5/c1-16-9-10-21-27(6,13-12-23-28(21,7)14-11-22(33-23)26(4,5)30)20(16)15-19-24(29)17(2)18(3)32-25(19)31-8/h20-23,30H,1,9-15H2,2-8H3
InChI Key JFVQSDWMRIDOHK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H42O5
Molecular Weight 458.60 g/mol
Exact Mass 458.30322444 g/mol
Topological Polar Surface Area (TPSA) 65.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 5.52
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[[3-(2-Hydroxypropan-2-yl)-6a,10b-dimethyl-8-methylidene-1,2,3,4a,5,6,7,9,10,10a-decahydrobenzo[f]chromen-7-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9754 97.54%
Caco-2 - 0.5515 55.15%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7657 76.57%
OATP2B1 inhibitior - 0.8610 86.10%
OATP1B1 inhibitior + 0.8615 86.15%
OATP1B3 inhibitior - 0.5765 57.65%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9198 91.98%
P-glycoprotein inhibitior + 0.6446 64.46%
P-glycoprotein substrate - 0.6604 66.04%
CYP3A4 substrate + 0.7044 70.44%
CYP2C9 substrate - 0.6236 62.36%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.7352 73.52%
CYP2C9 inhibition - 0.6184 61.84%
CYP2C19 inhibition + 0.6043 60.43%
CYP2D6 inhibition - 0.9022 90.22%
CYP1A2 inhibition + 0.5913 59.13%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.7887 78.87%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7002 70.02%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9029 90.29%
Skin irritation - 0.6846 68.46%
Skin corrosion - 0.9451 94.51%
Ames mutagenesis - 0.5691 56.91%
Human Ether-a-go-go-Related Gene inhibition + 0.6604 66.04%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6097 60.97%
skin sensitisation - 0.8233 82.33%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.6616 66.16%
Acute Oral Toxicity (c) III 0.4359 43.59%
Estrogen receptor binding + 0.7344 73.44%
Androgen receptor binding + 0.6603 66.03%
Thyroid receptor binding + 0.6393 63.93%
Glucocorticoid receptor binding + 0.7791 77.91%
Aromatase binding + 0.7361 73.61%
PPAR gamma + 0.6749 67.49%
Honey bee toxicity - 0.8173 81.73%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9966 99.66%

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 97.12% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.78% 94.45%
CHEMBL1871 P10275 Androgen Receptor 93.19% 96.43%
CHEMBL2581 P07339 Cathepsin D 91.13% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.93% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.69% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.83% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.04% 97.25%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.71% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.47% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.19% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.61% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.75% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.52% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.30% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.15% 91.07%
CHEMBL3401 O75469 Pregnane X receptor 81.41% 94.73%
CHEMBL204 P00734 Thrombin 81.40% 96.01%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 81.19% 98.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.08% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.91% 96.21%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.60% 97.28%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.34% 96.95%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.29% 89.05%

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 85209472
LOTUS LTS0192903
wikiData Q104169482