Euphosantianane E - Compound Card

Euphosantianane E

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Euphosantianane E

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpenoid
Canonical Smiles CCC(=O)O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@@H](OC(=O)c1cccc(c1)O)[C@]1(COC(=O)C)[C@H](OC(=O)C)C[C@H]3[C@@H]([C@H]1[C@](C2=O)(C)OC(=O)C)C3(C)C)O
InChI InChI=1S/C36H46O13/c1-9-25(41)47-28-17(2)15-36(44)27(28)30(48-31(42)21-11-10-12-22(40)13-21)35(16-45-18(3)37)24(46-19(4)38)14-23-26(33(23,6)7)29(35)34(8,32(36)43)49-20(5)39/h10-13,17,23-24,26-30,40,44H,9,14-16H2,1-8H3/t17-,23-,24+,26-,27+,28-,29-,30+,34-,35+,36+/m0/s1
InChIKey PPKAKKRSMPCWPV-RMTFRUSHSA-N
Formula C36H46O13
HBA 13
HBD 2
MW 686.75
Rotatable Bonds 8
TPSA 189.03
LogP 3.3
Number Rings 5
Number Aromatic Rings 1
Heavy Atom Count 49
Formal Charge 0
Fraction CSP3 0.67
Exact Mass 686.29
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Euphorbia sanctae-catharinae Euphorbiaceae Plantae 3990

Showing of synonyms

  • Elshamy A.I, Mohamed T.A, et al. (2018). Euphosantianane E–G: Three new premyrsinane type diterpenoids from Euphorbia sanctae-catharinae with contribution to chemotaxonomy.. Molecules, 2018, 23(9), 2221. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: c1ccccc1C(=O)OC2C(CCC3)C3C(=O)CC4C2CCC(C45)C5

Level: 1

Mol. Weight: 686.75 g/mol

Structure

SMILES: C12C(C1)CCC3C2CC(=O)C4C(C3)CCC4

Level: 0

Mol. Weight: 686.75 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 686.75 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.46
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.51
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
74.7

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.57
Plasma Protein Binding
95.75
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
Non-Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
7.19
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.22
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.6
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
6.14
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Toxic
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
-139264.73
Rat (Acute)
3.89
Rat (Chronic Oral)
3.33
Fathead Minnow
189.94
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
10135.57
Hydration Free Energy
-2.92
Log(D) at pH=7.4
2.87
Log(P)
3.74
Log S
-5.33
Log(Vapor Pressure)
-358.51
Melting Point
218.22
pKa Acid
5.84
pKa Basic
1.94
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Q05603 COBT_SALTY Salmonella typhimurium 2 0.7374
Serine/threonine-protein kinase SKY1 Q03656 SKY1_YEAST Saccharomyces cerevisiae 2 0.7085

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