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Dichrostachine H

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 982d1268-785e-4d0c-8268-43b40328f3a3
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-carbaldehyde
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H40O9/c1-18-7-8-21-33(43)28(44-5)16-30(42)36(21,31-15-26(41)32-25(40)11-20(38)12-27(32)45-31)22(18)13-23-19(2)24(39)14-29-34(3,17-37)9-6-10-35(23,29)4/h7,11-12,15-17,21-24,29,38-40H,2,6,8-10,13-14H2,1,3-5H3/t21-,22+,23-,24-,29-,34-,35+,36-/m0/s1
InChI Key AXSSBKMBBDXDQZ-AOIUAGPTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H40O9
Molecular Weight 616.70 g/mol
Exact Mass 616.26723285 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 5.05
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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(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-carbaldehyde
(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-carbaldehyde
RefChem:133149
CHEMBL1077623

2D Structure

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2D Structure of Dichrostachine H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9497 94.97%
Caco-2 - 0.8268 82.68%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6318 63.18%
OATP2B1 inhibitior - 0.7155 71.55%
OATP1B1 inhibitior + 0.8032 80.32%
OATP1B3 inhibitior + 0.9101 91.01%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9900 99.00%
P-glycoprotein inhibitior + 0.7762 77.62%
P-glycoprotein substrate + 0.7223 72.23%
CYP3A4 substrate + 0.7274 72.74%
CYP2C9 substrate + 0.6101 61.01%
CYP2D6 substrate - 0.8530 85.30%
CYP3A4 inhibition + 0.6822 68.22%
CYP2C9 inhibition - 0.8149 81.49%
CYP2C19 inhibition - 0.7238 72.38%
CYP2D6 inhibition - 0.9023 90.23%
CYP1A2 inhibition - 0.6807 68.07%
CYP2C8 inhibition + 0.7966 79.66%
CYP inhibitory promiscuity - 0.7330 73.30%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7146 71.46%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9193 91.93%
Skin irritation - 0.6725 67.25%
Skin corrosion - 0.9371 93.71%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6999 69.99%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.5726 57.26%
skin sensitisation - 0.8541 85.41%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8327 83.27%
Acute Oral Toxicity (c) I 0.4645 46.45%
Estrogen receptor binding + 0.8445 84.45%
Androgen receptor binding + 0.7681 76.81%
Thyroid receptor binding + 0.6227 62.27%
Glucocorticoid receptor binding + 0.8611 86.11%
Aromatase binding + 0.7343 73.43%
PPAR gamma + 0.7322 73.22%
Honey bee toxicity - 0.6169 61.69%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9948 99.48%

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 99.68% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.79% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.51% 94.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.94% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.88% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.53% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.42% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.14% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 92.61% 91.49%
CHEMBL3194 P02766 Transthyretin 92.45% 90.71%
CHEMBL1937 Q92769 Histone deacetylase 2 90.11% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.58% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.14% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.08% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.75% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.51% 96.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.38% 95.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.25% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.92% 97.14%
CHEMBL220 P22303 Acetylcholinesterase 84.33% 94.45%
CHEMBL4208 P20618 Proteasome component C5 84.32% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.24% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.91% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 82.73% 91.19%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.82% 82.38%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.75% 97.28%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.66% 92.94%
CHEMBL233 P35372 Mu opioid receptor 81.19% 97.93%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.00% 85.31%

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 44557215
NPASS NPC20734
ChEMBL CHEMBL1077623
LOTUS LTS0195339
wikiData Q104920750