PlantaeDB Logo
Login Sign-up

(3R,4aR,10aS)-3,4a-dichloro-6,8-dihydroxy-10a-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione

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 26997c04-eb4a-418d-9bdb-cbd6e7fdc784
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin K compounds
IUPAC Name (3R,4aR,10aS)-3,4a-dichloro-6,8-dihydroxy-10a-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H30Cl2O6/c1-13(2)17(29)7-6-14(3)8-9-25-21(31)16-10-15(28)11-18(30)20(16)22(32)24(25,27)12-19(26)23(4,5)33-25/h8,10-11,17,19,28-30H,1,6-7,9,12H2,2-5H3/b14-8+/t17-,19+,24-,25-/m0/s1
InChI Key MUVCLXZNRJJIGV-XGPBHUGQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C25H30Cl2O6
Molecular Weight 497.40 g/mol
Exact Mass 496.1419441 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.05
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (3R,4aR,10aS)-3,4a-dichloro-6,8-dihydroxy-10a-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9859 98.59%
Caco-2 - 0.6838 68.38%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6799 67.99%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8359 83.59%
OATP1B3 inhibitior + 0.8729 87.29%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9635 96.35%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate - 0.5495 54.95%
CYP3A4 substrate + 0.6897 68.97%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8048 80.48%
CYP3A4 inhibition - 0.6808 68.08%
CYP2C9 inhibition - 0.6604 66.04%
CYP2C19 inhibition - 0.6938 69.38%
CYP2D6 inhibition - 0.8776 87.76%
CYP1A2 inhibition - 0.6165 61.65%
CYP2C8 inhibition + 0.6527 65.27%
CYP inhibitory promiscuity - 0.7473 74.73%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8349 83.49%
Carcinogenicity (trinary) Non-required 0.6798 67.98%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9023 90.23%
Skin irritation - 0.6803 68.03%
Skin corrosion - 0.9154 91.54%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5173 51.73%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.5955 59.55%
skin sensitisation - 0.7697 76.97%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.7087 70.87%
Acute Oral Toxicity (c) III 0.4829 48.29%
Estrogen receptor binding + 0.7738 77.38%
Androgen receptor binding + 0.7042 70.42%
Thyroid receptor binding + 0.6536 65.36%
Glucocorticoid receptor binding + 0.7958 79.58%
Aromatase binding + 0.8124 81.24%
PPAR gamma + 0.7064 70.64%
Honey bee toxicity - 0.6425 64.25%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.71% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.98% 91.49%
CHEMBL2581 P07339 Cathepsin D 96.41% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.91% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.89% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.74% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.30% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.86% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.76% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.40% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 91.18% 94.73%
CHEMBL1929 P47989 Xanthine dehydrogenase 89.15% 96.12%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 89.05% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.90% 99.17%
CHEMBL1937 Q92769 Histone deacetylase 2 88.60% 94.75%
CHEMBL4208 P20618 Proteasome component C5 88.22% 90.00%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 86.35% 92.68%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.58% 91.07%
CHEMBL2039 P27338 Monoamine oxidase B 85.57% 92.51%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.60% 95.89%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.19% 89.34%
CHEMBL340 P08684 Cytochrome P450 3A4 83.20% 91.19%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.32% 92.94%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.66% 96.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.39% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.97% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 80.51% 93.18%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.42% 97.21%

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 163085640
LOTUS LTS0020525
wikiData Q105172751