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Dichrostachine L

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

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Internal ID b3b1ee58-cc07-4c11-9920-4fbfeaf7642f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (4aR,8R,8aS)-8-[[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3-oxo-1,4,4a,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)
SMILES (Isomeric)
InChI InChI=1S/C36H40O8/c1-18-8-9-21-33(42)28(43-6)17-30(41)36(21,31-16-26(40)32-25(39)12-20(37)13-27(32)44-31)22(18)14-23-19(2)24(38)15-29-34(3,4)10-7-11-35(23,29)5/h8,12-13,16-17,21-23,29,37,39H,2,7,9-11,14-15H2,1,3-6H3/t21-,22+,23-,29-,35+,36-/m0/s1
InChI Key LKPWVASVMKRNQW-VUXXZOQTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H40O8
Molecular Weight 600.70 g/mol
Exact Mass 600.27231823 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 6.07
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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(4aR,8R,8aS)-8-(((1R,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3-oxo-1,4,4a,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-[[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3-oxo-1,4,4a,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:133150
CHEMBL1077624

2D Structure

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2D Structure of Dichrostachine L

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9691 96.91%
Caco-2 - 0.8138 81.38%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6967 69.67%
OATP2B1 inhibitior - 0.5754 57.54%
OATP1B1 inhibitior + 0.8053 80.53%
OATP1B3 inhibitior + 0.8128 81.28%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9814 98.14%
P-glycoprotein inhibitior + 0.7977 79.77%
P-glycoprotein substrate + 0.6230 62.30%
CYP3A4 substrate + 0.7174 71.74%
CYP2C9 substrate - 0.5613 56.13%
CYP2D6 substrate - 0.8580 85.80%
CYP3A4 inhibition + 0.6989 69.89%
CYP2C9 inhibition - 0.7234 72.34%
CYP2C19 inhibition - 0.6681 66.81%
CYP2D6 inhibition - 0.9093 90.93%
CYP1A2 inhibition - 0.6534 65.34%
CYP2C8 inhibition + 0.7991 79.91%
CYP inhibitory promiscuity - 0.6486 64.86%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.7272 72.72%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9110 91.10%
Skin irritation - 0.7373 73.73%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7018 70.18%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.5726 57.26%
skin sensitisation - 0.8178 81.78%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.7846 78.46%
Acute Oral Toxicity (c) III 0.4081 40.81%
Estrogen receptor binding + 0.8421 84.21%
Androgen receptor binding + 0.7605 76.05%
Thyroid receptor binding + 0.6243 62.43%
Glucocorticoid receptor binding + 0.8691 86.91%
Aromatase binding + 0.7448 74.48%
PPAR gamma + 0.7496 74.96%
Honey bee toxicity - 0.6213 62.13%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9972 99.72%

Targets

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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 99.75% 91.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 98.32% 93.99%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.19% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.54% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.55% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.98% 86.33%
CHEMBL2581 P07339 Cathepsin D 92.65% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.23% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 90.72% 94.75%
CHEMBL3194 P02766 Transthyretin 88.32% 90.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.44% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.01% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.81% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.23% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.88% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.14% 97.25%
CHEMBL233 P35372 Mu opioid receptor 83.00% 97.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.20% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.03% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.01% 97.14%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.79% 82.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.55% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.01% 99.17%

Plants that contains it

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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

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PubChem 44557282
NPASS NPC61382
ChEMBL CHEMBL1077624
LOTUS LTS0048787
wikiData Q105153200