PlantaeDB Logo
Login Sign-up

(+)-Strigone

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 89ac2551-f19d-4516-b9c9-fcd4c53dfb08
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Strigolactones
IUPAC Name (3E,3aR,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,5-dione
SMILES (Canonical) CC1=CC(OC1=O)OC=C2C3CC4=C(C3OC2=O)C(CCC4=O)(C)C
SMILES (Isomeric) CC1=C[C@@H](OC1=O)O/C=C/2\[C@H]3CC4=C([C@H]3OC2=O)C(CCC4=O)(C)C
InChI InChI=1S/C19H20O6/c1-9-6-14(24-17(9)21)23-8-12-10-7-11-13(20)4-5-19(2,3)15(11)16(10)25-18(12)22/h6,8,10,14,16H,4-5,7H2,1-3H3/b12-8+/t10-,14-,16+/m1/s1
InChI Key HZXNZCJZYALICU-XNLQBRSGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C19H20O6
Molecular Weight 344.40 g/mol
Exact Mass 344.12598835 g/mol
Topological Polar Surface Area (TPSA) 78.90 Ų
XlogP 1.60
Atomic LogP (AlogP) 2.35
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

Top
Strigone
Strigone [MI]
6U3UTC3UON
UNII-6U3UTC3UON
2H-Indeno(1,2-b)furan-2,5(3H)-dione, 3-((((2R)-2,5-dihydro-4-methyl-5-oxo-2-furanyl)oxy)methylene)-3a,4,6,7,8,8b-hexahydro-8,8-dimethyl-, (3E,3aR,8bS)-
2H-Indeno(1,2-b)furan-2,5(3H)-dione, 3-(((2,5-dihydro-4-methyl-5-oxo-2-furanyl)oxy)methylene)-3a,4,6,7,8,8b-hexahydro-8,8-dimethyl-, (3ar-(3E(R*),3aalpha,8balpha))-
2H-INDENO(1,2-B)FURAN-2,5(3H)-DIONE, 3-(((2,5-DIHYDRO-4-METHYL-5-OXO-2-FURANYL)OXY)METHYLENE)-3A,4,6,7,8,8B-HEXAHYDRO-8,8-DIMETHYL-, (3AR-(3E(R*),3A.ALPHA.,8B.ALPHA.))-
(3E,3aR,8bS)-8,8-dimethyl-3-(((2R)-4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene)-4,6,7,8b-tetrahydro-3aH-indeno(1,2-b)furan-2,5-dione
(3E,3aR,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,5-dione
RefChem:67522
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of (+)-Strigone

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9931 99.31%
Caco-2 - 0.5601 56.01%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.8063 80.63%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8306 83.06%
OATP1B3 inhibitior - 0.2378 23.78%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior - 0.4875 48.75%
P-glycoprotein inhibitior - 0.6448 64.48%
P-glycoprotein substrate - 0.8270 82.70%
CYP3A4 substrate + 0.6199 61.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8910 89.10%
CYP3A4 inhibition - 0.6833 68.33%
CYP2C9 inhibition - 0.7993 79.93%
CYP2C19 inhibition - 0.8663 86.63%
CYP2D6 inhibition - 0.9529 95.29%
CYP1A2 inhibition - 0.6159 61.59%
CYP2C8 inhibition - 0.6314 63.14%
CYP inhibitory promiscuity - 0.8907 89.07%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5231 52.31%
Eye corrosion - 0.9797 97.97%
Eye irritation - 0.8822 88.22%
Skin irritation + 0.5146 51.46%
Skin corrosion - 0.8529 85.29%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7017 70.17%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.5959 59.59%
skin sensitisation - 0.7272 72.72%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.5615 56.15%
Acute Oral Toxicity (c) III 0.5194 51.94%
Estrogen receptor binding + 0.8595 85.95%
Androgen receptor binding - 0.5180 51.80%
Thyroid receptor binding - 0.6085 60.85%
Glucocorticoid receptor binding + 0.8177 81.77%
Aromatase binding + 0.5873 58.73%
PPAR gamma + 0.7238 72.38%
Honey bee toxicity - 0.6153 61.53%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9946 99.46%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.77% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 90.11% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.95% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.57% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.23% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.88% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.33% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.93% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.21% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.43% 95.89%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.92% 90.93%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.64% 97.33%
CHEMBL2581 P07339 Cathepsin D 81.30% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.80% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.49% 94.00%
CHEMBL230 P35354 Cyclooxygenase-2 80.46% 89.63%

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.
Houttuynia cordata

Cross-Links

Top
PubChem 23256101
NPASS NPC120094