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Dichrostachine M

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 254c6525-fd03-479d-8da6-cab8f460cf6b
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-hydroxy-7-methoxy-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(C1CC3C(=C)C(=O)CC4C3(CCCC4(C)C)C)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)OC
SMILES (Isomeric) CC1=CC[C@H]2C(=O)C(=CC(=O)[C@]2([C@@H]1C[C@H]3C(=C)C(=O)C[C@@H]4[C@@]3(CCCC4(C)C)C)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)OC
InChI InChI=1S/C37H42O8/c1-19-9-10-22-34(42)29(44-7)18-31(41)37(22,32-17-27(40)33-26(39)13-21(43-6)14-28(33)45-32)23(19)15-24-20(2)25(38)16-30-35(3,4)11-8-12-36(24,30)5/h9,13-14,17-18,22-24,30,39H,2,8,10-12,15-16H2,1,3-7H3/t22-,23+,24-,30-,36+,37-/m0/s1
InChI Key NWFRZQVUFDCHQD-CTGSLWKSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H42O8
Molecular Weight 614.70 g/mol
Exact Mass 614.28796829 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 6.38
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 5

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-hydroxy-7-methoxy-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-hydroxy-7-methoxy-4-oxochromen-2-yl)-3-methoxy-7-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione
RefChem:133151
CHEMBL1077625

2D Structure

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2D Structure of Dichrostachine M

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9866 98.66%
Caco-2 - 0.8071 80.71%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7301 73.01%
OATP2B1 inhibitior - 0.5731 57.31%
OATP1B1 inhibitior + 0.8119 81.19%
OATP1B3 inhibitior - 0.2921 29.21%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9900 99.00%
P-glycoprotein inhibitior + 0.8333 83.33%
P-glycoprotein substrate + 0.5901 59.01%
CYP3A4 substrate + 0.7155 71.55%
CYP2C9 substrate - 0.5697 56.97%
CYP2D6 substrate - 0.8454 84.54%
CYP3A4 inhibition + 0.7123 71.23%
CYP2C9 inhibition - 0.7672 76.72%
CYP2C19 inhibition - 0.6570 65.70%
CYP2D6 inhibition - 0.9434 94.34%
CYP1A2 inhibition - 0.6563 65.63%
CYP2C8 inhibition + 0.7805 78.05%
CYP inhibitory promiscuity - 0.7647 76.47%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.7206 72.06%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9103 91.03%
Skin irritation - 0.7367 73.67%
Skin corrosion - 0.9450 94.50%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6928 69.28%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.6351 63.51%
skin sensitisation - 0.8210 82.10%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.8098 80.98%
Acute Oral Toxicity (c) III 0.4990 49.90%
Estrogen receptor binding + 0.8107 81.07%
Androgen receptor binding + 0.7598 75.98%
Thyroid receptor binding + 0.6419 64.19%
Glucocorticoid receptor binding + 0.8541 85.41%
Aromatase binding + 0.7413 74.13%
PPAR gamma + 0.7319 73.19%
Honey bee toxicity - 0.6316 63.16%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 1.0000 100.00%

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 98.13% 93.99%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.23% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.98% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.97% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.38% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.93% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.86% 86.33%
CHEMBL2581 P07339 Cathepsin D 90.72% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.09% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.91% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.20% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.20% 90.71%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.01% 92.94%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.83% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.10% 99.23%
CHEMBL3194 P02766 Transthyretin 82.91% 90.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.81% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 82.67% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.27% 97.14%
CHEMBL4208 P20618 Proteasome component C5 82.18% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.52% 99.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.25% 96.21%

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 44557283
NPASS NPC103816
ChEMBL CHEMBL1077625
LOTUS LTS0014911
wikiData Q105186586