PlantaeDB Logo
Login Sign-up

Dichrostachine E

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 8b34d68b-cb7f-499c-9de4-53ac2c79e4cf
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (1R,4aR,5R,7S,8aR)-5-[[(1R,4aR,8aS)-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]methyl]-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILES (Canonical) CC1=CCC2C(=O)C(=CC(=O)C2(C1CC3C(=C)C(CC4C3(CCCC4(C)C(=O)O)C)O)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)OC
SMILES (Isomeric) CC1=CC[C@H]2C(=O)C(=CC(=O)[C@]2([C@@H]1C[C@H]3C(=C)[C@H](C[C@@H]4[C@@]3(CCC[C@@]4(C)C(=O)O)C)O)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)OC
InChI InChI=1S/C36H40O10/c1-17-7-8-20-32(42)27(45-5)16-29(41)36(20,30-15-25(40)31-24(39)11-19(37)12-26(31)46-30)21(17)13-22-18(2)23(38)14-28-34(22,3)9-6-10-35(28,4)33(43)44/h7,11-12,15-16,20-23,28,37-39H,2,6,8-10,13-14H2,1,3-5H3,(H,43,44)/t20-,21+,22-,23-,28+,34+,35+,36-/m0/s1
InChI Key IFXOMNGVRBQEDH-SYSMSXLOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C36H40O10
Molecular Weight 632.70 g/mol
Exact Mass 632.26214747 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.93
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

Top
(1R,4aR,5R,7S,8aR)-5-(((1R,4aR,8aS)-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl)methyl)-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
(1R,4aR,5R,7S,8aR)-5-[[(1R,4aR,8aS)-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]methyl]-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
RefChem:133147
CHEMBL1077608

2D Structure

Top
2D Structure of Dichrostachine E

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9364 93.64%
Caco-2 - 0.8326 83.26%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6276 62.76%
OATP2B1 inhibitior - 0.5757 57.57%
OATP1B1 inhibitior + 0.7885 78.85%
OATP1B3 inhibitior + 0.8147 81.47%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9858 98.58%
P-glycoprotein inhibitior + 0.7630 76.30%
P-glycoprotein substrate + 0.7041 70.41%
CYP3A4 substrate + 0.7255 72.55%
CYP2C9 substrate + 0.8088 80.88%
CYP2D6 substrate - 0.8761 87.61%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition - 0.7902 79.02%
CYP2C19 inhibition - 0.6974 69.74%
CYP2D6 inhibition - 0.9244 92.44%
CYP1A2 inhibition - 0.7165 71.65%
CYP2C8 inhibition + 0.8096 80.96%
CYP inhibitory promiscuity - 0.8399 83.99%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7001 70.01%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9169 91.69%
Skin irritation - 0.6717 67.17%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6412 64.12%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.5976 59.76%
skin sensitisation - 0.8640 86.40%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7409 74.09%
Acute Oral Toxicity (c) I 0.5377 53.77%
Estrogen receptor binding + 0.8309 83.09%
Androgen receptor binding + 0.7636 76.36%
Thyroid receptor binding + 0.6039 60.39%
Glucocorticoid receptor binding + 0.8401 84.01%
Aromatase binding + 0.7463 74.63%
PPAR gamma + 0.7176 71.76%
Honey bee toxicity - 0.6518 65.18%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9974 99.74%

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 99.47% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.22% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.20% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.52% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.40% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.20% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.27% 96.95%
CHEMBL2581 P07339 Cathepsin D 91.87% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.75% 93.99%
CHEMBL340 P08684 Cytochrome P450 3A4 90.06% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.05% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 90.00% 91.49%
CHEMBL3194 P02766 Transthyretin 89.98% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.36% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.72% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.59% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.78% 95.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.47% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.83% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 83.43% 94.75%

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.
Dichrostachys cinerea

Cross-Links

Top
PubChem 44557152
NPASS NPC193698
ChEMBL CHEMBL1077608
LOTUS LTS0094850
wikiData Q105112447