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Decaturin 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

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Internal ID b521068d-ceb4-4258-a4d2-5608a38e1dd3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name (2S,4'aR,4'bR,8'aR,10'aR)-1',1',4'a,7',8'a-pentamethyl-6-pyridin-3-ylspiro[3H-furo[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H35NO4/c1-18-8-9-24-28(4)12-11-25(32)27(2,3)23(28)10-13-29(24,5)30(18)16-20-22(35-30)15-21(34-26(20)33)19-7-6-14-31-17-19/h6-8,14-15,17,23-24H,9-13,16H2,1-5H3/t23-,24+,28-,29+,30-/m0/s1
InChI Key AHYSWFBBMLPXFU-XBRQCBKPSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C30H35NO4
Molecular Weight 473.60 g/mol
Exact Mass 473.25660860 g/mol
Topological Polar Surface Area (TPSA) 65.50 Ų
XlogP 4.80
Atomic LogP (AlogP) 6.15
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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(2S,4'aR,4'bR,8'aR,10'aR)-1',1',4'a,7',8'a-pentamethyl-6-pyridin-3-ylspiro(3H-furo(3,2-c)pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene)-2',4-dione
(2S,4'aR,4'bR,8'aR,10'aR)-1',1',4'a,7',8'a-pentamethyl-6-pyridin-3-ylspiro[3H-furo[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione
RefChem:131286
849339-60-2
CHEMBL479323
CHEBI:225642
(2S,4'aR,4'bR,8'aR,10'aR)-1',1',4'a,7',8'a-pentamethyl-6-pyridin-3-ylspiro[3H-uro[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione

2D Structure

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2D Structure of Decaturin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9935 99.35%
Caco-2 - 0.7004 70.04%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8440 84.40%
OATP2B1 inhibitior - 0.8602 86.02%
OATP1B1 inhibitior + 0.8989 89.89%
OATP1B3 inhibitior + 0.8890 88.90%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9967 99.67%
P-glycoprotein inhibitior + 0.8895 88.95%
P-glycoprotein substrate - 0.5875 58.75%
CYP3A4 substrate + 0.6646 66.46%
CYP2C9 substrate - 0.7816 78.16%
CYP2D6 substrate - 0.8484 84.84%
CYP3A4 inhibition + 0.6969 69.69%
CYP2C9 inhibition - 0.6833 68.33%
CYP2C19 inhibition - 0.5896 58.96%
CYP2D6 inhibition - 0.8932 89.32%
CYP1A2 inhibition + 0.5944 59.44%
CYP2C8 inhibition + 0.8656 86.56%
CYP inhibitory promiscuity + 0.5158 51.58%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5199 51.99%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9401 94.01%
Skin irritation - 0.7602 76.02%
Skin corrosion - 0.9214 92.14%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9331 93.31%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8083 80.83%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.6413 64.13%
Acute Oral Toxicity (c) III 0.4579 45.79%
Estrogen receptor binding + 0.8277 82.77%
Androgen receptor binding + 0.7252 72.52%
Thyroid receptor binding + 0.7564 75.64%
Glucocorticoid receptor binding + 0.8674 86.74%
Aromatase binding + 0.7985 79.85%
PPAR gamma + 0.7632 76.32%
Honey bee toxicity - 0.8096 80.96%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5300 53.00%
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
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 98.66% 85.30%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 98.10% 88.84%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.03% 94.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.36% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.85% 98.95%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 91.83% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.80% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.00% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.87% 99.23%
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 87.96% 95.72%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.26% 97.09%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.06% 100.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.74% 83.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.55% 93.40%
CHEMBL3038469 P24941 CDK2/Cyclin A 85.49% 91.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.72% 89.00%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 84.22% 80.96%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.17% 90.71%
CHEMBL3524 P56524 Histone deacetylase 4 84.08% 92.97%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.04% 96.67%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.75% 97.33%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 82.39% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.05% 100.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.85% 97.53%
CHEMBL3706 P78536 ADAM17 81.43% 90.71%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.86% 93.99%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.83% 99.15%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 80.78% 88.42%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 80.77% 87.50%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.66% 96.39%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.43% 98.00%

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.
Machilus obovatifolia

Cross-Links

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PubChem 11178957
NPASS NPC103230
LOTUS LTS0127389
wikiData Q77510712