Euphosantianane G - Compound Card

Euphosantianane G

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Euphosantianane G

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpenoid
Canonical Smiles CC(=O)O[C@@H]1C[C@H]2[C@@H]([C@@H]3[C@]1(COC(=O)c1cccnc1)[C@H](OC(=O)C)[C@H]1[C@@H](OC(=O)C(C)C)[C@H](C[C@@]1(C(=O)[C@@]3(C)OC(=O)C)O)C)C2(C)C
InChI InChI=1S/C36H47NO12/c1-17(2)30(41)48-27-18(3)14-36(44)26(27)29(47-20(5)39)35(16-45-31(42)22-11-10-12-37-15-22)24(46-19(4)38)13-23-25(33(23,7)8)28(35)34(9,32(36)43)49-21(6)40/h10-12,15,17-18,23-29,44H,13-14,16H2,1-9H3/t18-,23-,24+,25-,26+,27-,28-,29+,34-,35+,36+/m0/s1
InChIKey BBOXUWPERPJLFL-IJOGXVJJSA-N
Formula C36H47NO12
HBA 13
HBD 1
MW 685.77
Rotatable Bonds 8
TPSA 181.69
LogP 3.24
Number Rings 5
Number Aromatic Rings 1
Heavy Atom Count 49
Formal Charge 0
Fraction CSP3 0.69
Exact Mass 685.31
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: c1ncccc1C(=O)OCC23C(C4C(C4)CC2)CC(=O)C5C(C3)CCC5

Level: 1

Mol. Weight: 685.77 g/mol

Structure

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

Level: 0

Mol. Weight: 685.77 g/mol

Structure

SMILES: c1ccncc1

Level: 0

Mol. Weight: 685.77 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.37
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.42
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
75.21

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.24
Plasma Protein Binding
95.68
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
Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
9.18
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.11
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.5
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
7.1
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
-141026.9
Rat (Acute)
4.05
Rat (Chronic Oral)
2.99
Fathead Minnow
192.37
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
10468.05
Hydration Free Energy
-2.92
Log(D) at pH=7.4
2.81
Log(P)
3.61
Log S
-5.11
Log(Vapor Pressure)
-365.47
Melting Point
220.5
pKa Acid
6.34
pKa Basic
1.21
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.9258
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7353
Gag-Pol polyprotein P05896 POL_SIVM1 Simian immunodeficiency virus 3 0.7182
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7057
Poly [ADP-ribose] polymerase 1 P09874 PARP1_HUMAN Homo sapiens 3 0.7001

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