PlantaeDB Logo
Login Sign-up

7-Hydroxy-3a-methyl-1-(6-methyl-5-oxohept-6-en-2-yl)-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-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

Top
Internal ID e01010d0-88ba-433b-94f4-070a7d89c954
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 7-hydroxy-3a-methyl-1-(6-methyl-5-oxohept-6-en-2-yl)-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H28O4/c1-12(2)17(22)6-5-13(3)14-9-10-21(4)16(14)11-15-19(25-21)8-7-18(23)20(15)24/h9,13,16,18,23H,1,5-8,10-11H2,2-4H3
InChI Key VYACEWQNELOLJE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C21H28O4
Molecular Weight 344.40 g/mol
Exact Mass 344.19875937 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 2.40
Atomic LogP (AlogP) 3.65
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 7-Hydroxy-3a-methyl-1-(6-methyl-5-oxohept-6-en-2-yl)-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9854 98.54%
Caco-2 + 0.5923 59.23%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.7260 72.60%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8939 89.39%
OATP1B3 inhibitior + 0.9122 91.22%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6053 60.53%
BSEP inhibitior + 0.5740 57.40%
P-glycoprotein inhibitior - 0.7186 71.86%
P-glycoprotein substrate - 0.5620 56.20%
CYP3A4 substrate + 0.6134 61.34%
CYP2C9 substrate - 0.7828 78.28%
CYP2D6 substrate - 0.8583 85.83%
CYP3A4 inhibition - 0.5495 54.95%
CYP2C9 inhibition - 0.9014 90.14%
CYP2C19 inhibition - 0.7747 77.47%
CYP2D6 inhibition - 0.9544 95.44%
CYP1A2 inhibition - 0.8523 85.23%
CYP2C8 inhibition - 0.8040 80.40%
CYP inhibitory promiscuity - 0.9466 94.66%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6649 66.49%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9750 97.50%
Skin irritation + 0.6767 67.67%
Skin corrosion - 0.9150 91.50%
Ames mutagenesis - 0.6744 67.44%
Human Ether-a-go-go-Related Gene inhibition - 0.6374 63.74%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8466 84.66%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.6508 65.08%
Acute Oral Toxicity (c) III 0.4271 42.71%
Estrogen receptor binding + 0.7831 78.31%
Androgen receptor binding + 0.5291 52.91%
Thyroid receptor binding + 0.6637 66.37%
Glucocorticoid receptor binding + 0.9442 94.42%
Aromatase binding + 0.7006 70.06%
PPAR gamma + 0.5773 57.73%
Honey bee toxicity - 0.8491 84.91%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9846 98.46%

Targets

Top

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
CHEMBL4040 P28482 MAP kinase ERK2 99.98% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.98% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.50% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.87% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.36% 96.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.28% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.88% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.37% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.31% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.15% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.02% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.88% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.34% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.43% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.28% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.01% 86.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.85% 98.75%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.73% 85.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.40% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.90% 94.33%
CHEMBL221 P23219 Cyclooxygenase-1 83.60% 90.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.11% 96.47%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.88% 97.47%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.29% 89.05%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.71% 91.24%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.77% 93.04%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.62% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.28% 99.23%

Plants that contains it

Top
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

Top
PubChem 162814813
LOTUS LTS0097624
wikiData Q104199987