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Delbine

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 bc144460-4b36-4c9d-8469-e0b8d8fe1649
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Lappaconitine-type diterpenoid alkaloids
IUPAC Name (1S,2R,3R,4R,5S,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,13,16-pentol
SMILES (Canonical) CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)O)O)OC)O)O
SMILES (Isomeric) CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@@H]6O)OC)O)O)OC)O)O
InChI InChI=1S/C22H35NO7/c1-4-23-9-19(26)6-5-13(24)21-11-7-10-12(29-2)8-20(27,14(11)15(10)25)22(28,18(21)23)17(30-3)16(19)21/h10-18,24-28H,4-9H2,1-3H3/t10-,11-,12+,13+,14-,15-,16-,17+,18+,19-,20-,21+,22-/m1/s1
InChI Key KQFJWNFKSIQXPX-JBVFEIDLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H35NO7
Molecular Weight 425.50 g/mol
Exact Mass 425.24135246 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -1.28
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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Delbine (Delphinium)
Aconitane-1,4,7,8,14-pentol, 20-ethyl-6,16-dimethoxy-, (1alpha,6beta,14alpha,16beta)-
1356-54-3

2D Structure

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2D Structure of Delbine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5521 55.21%
Caco-2 - 0.6706 67.06%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Lysosomes 0.6856 68.56%
OATP2B1 inhibitior - 0.8590 85.90%
OATP1B1 inhibitior + 0.9280 92.80%
OATP1B3 inhibitior + 0.9470 94.70%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.6937 69.37%
P-glycoprotein inhibitior - 0.8980 89.80%
P-glycoprotein substrate + 0.5366 53.66%
CYP3A4 substrate + 0.6853 68.53%
CYP2C9 substrate - 0.8202 82.02%
CYP2D6 substrate + 0.3924 39.24%
CYP3A4 inhibition - 0.9659 96.59%
CYP2C9 inhibition - 0.8979 89.79%
CYP2C19 inhibition - 0.8964 89.64%
CYP2D6 inhibition - 0.9194 91.94%
CYP1A2 inhibition - 0.9292 92.92%
CYP2C8 inhibition - 0.5675 56.75%
CYP inhibitory promiscuity - 0.9792 97.92%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6208 62.08%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9364 93.64%
Skin irritation - 0.7671 76.71%
Skin corrosion - 0.9260 92.60%
Ames mutagenesis - 0.6334 63.34%
Human Ether-a-go-go-Related Gene inhibition + 0.6628 66.28%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.6988 69.88%
skin sensitisation - 0.8596 85.96%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8570 85.70%
Acute Oral Toxicity (c) III 0.4268 42.68%
Estrogen receptor binding + 0.7027 70.27%
Androgen receptor binding + 0.7137 71.37%
Thyroid receptor binding + 0.6975 69.75%
Glucocorticoid receptor binding - 0.4942 49.42%
Aromatase binding + 0.6600 66.00%
PPAR gamma + 0.5589 55.89%
Honey bee toxicity - 0.7257 72.57%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity - 0.7801 78.01%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.15% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.29% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.17% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.98% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.62% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.19% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.23% 94.45%
CHEMBL204 P00734 Thrombin 92.08% 96.01%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 90.10% 92.38%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.74% 91.03%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.11% 96.77%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.06% 95.58%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.42% 95.17%
CHEMBL332 P03956 Matrix metalloproteinase-1 85.18% 94.50%
CHEMBL1871 P10275 Androgen Receptor 84.75% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.63% 95.89%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.44% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.42% 100.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.58% 90.24%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.24% 96.61%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.95% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.78% 97.14%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.50% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.32% 95.89%
CHEMBL2581 P07339 Cathepsin D 81.57% 98.95%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.52% 98.99%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 80.49% 95.36%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.44% 97.21%
CHEMBL1991 O14920 Inhibitor of nuclear factor kappa B kinase beta subunit 80.41% 97.15%

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.
Delphinium potaninii var. bonvalotii
Ertela trifolia
Haplophyllum vulcanicum

Cross-Links

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PubChem 101352910
LOTUS LTS0055589
wikiData Q104395056