Euphosantianane B - Compound Card

Euphosantianane B

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Euphosantianane B

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Premyrsinane Diterpenoid
Canonical Smiles CCC(=O)O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@@H](OC(=O)C(C)C)[C@]1(COC(=O)c3ccccc3)[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/C38H50O12/c1-10-26(41)48-29-20(4)17-38(45)28(29)31(49-32(42)19(2)3)37(18-46-33(43)23-14-12-11-13-15-23)25(47-21(5)39)16-24-27(35(24,7)8)30(37)36(9,34(38)44)50-22(6)40/h11-15,19-20,24-25,27-31,45H,10,16-18H2,1-9H3/t20-,24-,25+,27-,28+,29-,30-,31+,36-,37+,38+/m0/s1
InChIKey VMKNRAQTPGURLG-LCEFJOFOSA-N
Formula C38H50O12
HBA 12
HBD 1
MW 698.81
Rotatable Bonds 9
TPSA 168.8
LogP 4.23
Number Rings 5
Number Aromatic Rings 1
Heavy Atom Count 50
Formal Charge 0
Fraction CSP3 0.68
Exact Mass 698.33
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Euphorbia sanctae-catharinae Euphorbiaceae Plantae 3990

Showing of synonyms

  • Hegazy M.F, Hamed A.R, et al. (2018). Euphosantianane A–D: Antiproliferative premyrsinane diterpenoids from the endemic Egyptian plant Euphorbia sanctae-atharinae. Molecules, 2018, 23(9), 2221. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: c1ccccc1C(=O)OCC23C(C4C(C4)CC2)CC(=O)C5C(C3)CCC5

Level: 1

Mol. Weight: 698.81 g/mol

Structure

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

Level: 0

Mol. Weight: 698.81 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 698.81 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.25
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.97
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
133.31

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.53
Plasma Protein Binding
102.93
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
8.47
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
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
0.47
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
6.41
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
-246385.34
Rat (Acute)
4.2
Rat (Chronic Oral)
3.22
Fathead Minnow
324.25
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
22468.75
Hydration Free Energy
-2.92
Log(D) at pH=7.4
3.61
Log(P)
5.27
Log S
-5.62
Log(Vapor Pressure)
-752.42
Melting Point
197.34
pKa Acid
5.61
pKa Basic
1.07
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7771
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 2 0.7228
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7163
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 2 0.7133
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7105
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7085

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