PlantaeDB Logo
Login Sign-up

Dichrostachine D

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 ac7b370a-7109-44bf-83bd-c46d1cfaac9c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (4aR,8R,8aS)-8-[[(1S,3S,4aS,7S,8aS)-1,3,7-trihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-3-methoxy-7-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILES (Canonical) CC1=CCC2C(=O)C(=CC(=O)C2(C1CC3(C(=C)C(CC4C3(CC(CC4(C)C)O)C)O)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@]3(C(=C)[C@H](C[C@@H]4[C@@]3(C[C@H](CC4(C)C)O)C)O)O)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)OC
InChI InChI=1S/C36H42O10/c1-17-7-8-21-32(43)27(45-6)13-29(42)36(21,30-12-25(41)31-24(40)9-19(37)10-26(31)46-30)22(17)16-35(44)18(2)23(39)11-28-33(3,4)14-20(38)15-34(28,35)5/h7,9-10,12-13,20-23,28,37-40,44H,2,8,11,14-16H2,1,3-6H3/t20-,21-,22+,23-,28-,34-,35+,36-/m0/s1
InChI Key CDTPKMBNMQFXRP-YODCKONBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C36H42O10
Molecular Weight 634.70 g/mol
Exact Mass 634.27779753 g/mol
Topological Polar Surface Area (TPSA) 171.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.95
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

Top
(4aR,8R,8aS)-8-(((1S,3S,4aS,7S,8aS)-1,3,7-trihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl)-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-3-methoxy-7-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione
(4aR,8R,8aS)-8-[[(1S,3S,4aS,7S,8aS)-1,3,7-trihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-3-methoxy-7-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione
RefChem:133146
CHEMBL1077607

2D Structure

Top
2D Structure of Dichrostachine D

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9766 97.66%
Caco-2 - 0.8384 83.84%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5935 59.35%
OATP2B1 inhibitior - 0.7185 71.85%
OATP1B1 inhibitior + 0.8336 83.36%
OATP1B3 inhibitior + 0.8935 89.35%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9503 95.03%
P-glycoprotein inhibitior + 0.7033 70.33%
P-glycoprotein substrate + 0.7161 71.61%
CYP3A4 substrate + 0.7235 72.35%
CYP2C9 substrate - 0.5915 59.15%
CYP2D6 substrate - 0.8626 86.26%
CYP3A4 inhibition + 0.6835 68.35%
CYP2C9 inhibition - 0.5994 59.94%
CYP2C19 inhibition - 0.5000 50.00%
CYP2D6 inhibition - 0.8650 86.50%
CYP1A2 inhibition - 0.6874 68.74%
CYP2C8 inhibition + 0.8068 80.68%
CYP inhibitory promiscuity - 0.7270 72.70%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6920 69.20%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9158 91.58%
Skin irritation - 0.7306 73.06%
Skin corrosion - 0.9366 93.66%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3997 39.97%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.8042 80.42%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7796 77.96%
Acute Oral Toxicity (c) I 0.4660 46.60%
Estrogen receptor binding + 0.8326 83.26%
Androgen receptor binding + 0.7712 77.12%
Thyroid receptor binding + 0.5938 59.38%
Glucocorticoid receptor binding + 0.8335 83.35%
Aromatase binding + 0.7509 75.09%
PPAR gamma + 0.7263 72.63%
Honey bee toxicity - 0.5932 59.32%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5500 55.00%
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 99.53% 91.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 97.61% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.15% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 95.10% 96.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.90% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.12% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.92% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.22% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.21% 86.33%
CHEMBL2581 P07339 Cathepsin D 88.15% 98.95%
CHEMBL3194 P02766 Transthyretin 87.67% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.36% 91.07%
CHEMBL4208 P20618 Proteasome component C5 85.84% 90.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.68% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.58% 92.94%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.27% 97.28%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.11% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.78% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.72% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.56% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.15% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.07% 99.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.95% 95.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.37% 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.
Dichrostachys cinerea

Cross-Links

Top
PubChem 44557151
LOTUS LTS0202795
wikiData Q104955182