Euphosantianane F - Compound Card

Euphosantianane F

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Euphosantianane F

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpenoid
Canonical Smiles CCC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)CC)[C@H](C[C@]2(O)C(=O)[C@@]([C@H]2[C@@]1(COC(=O)c1cccnc1)[C@H](OC(=O)C)C[C@H]1[C@@H]2C1(C)C)(C)OC(=O)C)C
InChI InChI=1S/C36H47NO12/c1-9-24(40)47-28-18(3)15-36(44)27(28)30(48-25(41)10-2)35(17-45-31(42)21-12-11-13-37-16-21)23(46-19(4)38)14-22-26(33(22,6)7)29(35)34(8,32(36)43)49-20(5)39/h11-13,16,18,22-23,26-30,44H,9-10,14-15,17H2,1-8H3/t18-,22-,23+,26-,27+,28-,29-,30+,34-,35+,36+/m0/s1
InChIKey KOCCFPXJLFYIAS-VUKBYQOSSA-N
Formula C36H47NO12
HBA 13
HBD 1
MW 685.77
Rotatable Bonds 9
TPSA 181.69
LogP 3.38
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)
-5.39
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.37
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
93.29

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.28
Plasma Protein Binding
95.42
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
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
8.7
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.12
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.51
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
6.7
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Toxic
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Toxic
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-173385.75
Rat (Acute)
3.79
Rat (Chronic Oral)
3.0
Fathead Minnow
232.49
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
13880.47
Hydration Free Energy
-2.92
Log(D) at pH=7.4
2.68
Log(P)
3.32
Log S
-5.05
Log(Vapor Pressure)
-479.05
Melting Point
199.56
pKa Acid
5.99
pKa Basic
2.05
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 0.9421
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7410
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7074
Carbonic anhydrase 4 Q64444 CAH4_MOUSE Mus musculus 2 0.7071
Poly [ADP-ribose] polymerase 1 P09874 PARP1_HUMAN Homo sapiens 3 0.7012

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