Ejap-2 - Compound Card

Ejap-2

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Ejap-2

Structure
Zoomed Structure
  • Family: Plantae - Celastraceae
  • Kingdom: Plantae
  • Class: Steroid
Canonical Smiles CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@H]([C@]2(OC3(C)C)[C@@H](CC[C@@H]1OC(=O)C)C)OC(=O)C
InChI InChI=1S/C28H36O9/c1-16-12-13-22(34-18(3)30)27(15-33-17(2)29)23(36-25(32)20-10-8-7-9-11-20)14-21-24(35-19(4)31)28(16,27)37-26(21,5)6/h7-11,16,21-24H,12-15H2,1-6H3/t16-,21-,22+,23+,24-,27+,28-/m1/s1
InChIKey ZFUSDYXRBKYLMJ-WCHYYCAUSA-N
Formula C28H36O9
HBA 9
HBD 0
MW 516.59
Rotatable Bonds 6
TPSA 114.43
LogP 3.62
Number Rings 4
Number Aromatic Rings 1
Heavy Atom Count 37
Formal Charge 0
Fraction CSP3 0.64
Exact Mass 516.24
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Salacia staudtiana Celastraceae Plantae 662028

Showing of synonyms

  • Kamtcha DW, Tene M, et al. (2018). Cardenolides and dihydro-β-agarofuran sesquiterpenes from the seeds of Salacia staudtiana.. Fitoterapia,2018, 131, 174-181. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: c1ccccc1C(=O)OC(CC(C2)CO3)C(C234)CCCC4

Level: 1

Mol. Weight: 516.59 g/mol

Structure

SMILES: C1CCCC(C123)CCC(C2)CO3

Level: 0

Mol. Weight: 516.59 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 516.59 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.97
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.62
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.17

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.47
Plasma Protein Binding
83.33
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
9.27
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.57
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.64
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
7.8
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-553.51
Rat (Acute)
4.12
Rat (Chronic Oral)
2.42
Fathead Minnow
4.74
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
427.87
Hydration Free Energy
-2.77
Log(D) at pH=7.4
2.91
Log(P)
3.83
Log S
-5.14
Log(Vapor Pressure)
-8.21
Melting Point
125.73
pKa Acid
9.78
pKa Basic
1.96
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8638
Bifunctional epoxide hydrolase 2 P34913 HYES_HUMAN Homo sapiens 2 0.7426
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 2 0.7361
ABC-type polar amino acid transport system, ATPase component Q8RCC2 Q8RCC2_CALS4 Caldanaerobacter subterraneus subsp. tengcongensis 2 0.7212
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7050

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