Mellerin B - Compound Card

Mellerin B

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Mellerin B

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
Canonical Smiles CCCCCCCC12O[C@H]3[C@@](O1)(C[C@H](C1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)C(=C)C
InChI InChI=1S/C28H40O8/c1-6-7-8-9-10-11-26-34-21-19-22-25(14-29,33-22)23(31)27(32)18(12-16(4)20(27)30)28(19,36-26)17(5)13-24(21,35-26)15(2)3/h12,17-19,21-23,29,31-32H,2,6-11,13-14H2,1,3-5H3/t17-,18-,19-,21-,22+,23-,24-,25+,26?,27-,28?/m1/s1
InChIKey SOEXSJJGQLMGGU-UUTGTJFQSA-N
Formula C28H40O8
HBA 8
HBD 3
MW 504.62
Rotatable Bonds 8
TPSA 117.98
LogP 2.54
Number Rings 6
Number Aromatic Rings 0
Heavy Atom Count 36
Formal Charge 0
Fraction CSP3 0.82
Exact Mass 504.27
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Neoboutonia macrocalyx Euphorbiaceae Plantae 1260343

Showing of synonyms

  • Namukobe J, Kiremire BT, et al. (2014). Cycloartane triterpenes from the leaves of Neoboutonia macrocalyx L.. Phytochemistry,2014,102,189-196. [View] [PubMed]
Pubchem: 102317133

No compound-protein relationship available.

Structure

SMILES: O1C(O2)OC(CC3)C1C4C(O5)C5CC(C6C234)C(=O)C=C6

Level: 0

Mol. Weight: 504.62 g/mol

Anti-plasmodial
Cytotoxic

Absorption

Caco-2 (logPapp)
-5.11
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.77
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-1.97

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.67
Plasma Protein Binding
63.78
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
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
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
8.99
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
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.24
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
7.29
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Toxic
T. Pyriformis
-786.89
Rat (Acute)
4.33
Rat (Chronic Oral)
2.88
Fathead Minnow
3.36
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
428.08
Hydration Free Energy
-2.87
Log(D) at pH=7.4
3.2
Log(P)
4.05
Log S
-4.03
Log(Vapor Pressure)
-9.69
Melting Point
146.17
pKa Acid
4.3
pKa Basic
3.14
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 3 0.7952
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 3 0.7952
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7849
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7849
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.7660
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.7660
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7425
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7425
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7371
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7371
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7322
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7322
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7317
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7317
Sodium-dependent dopamine transporter Q7K4Y6 DAT_DROME Drosophila melanogaster 2 0.7253
Sodium-dependent dopamine transporter Q7K4Y6 DAT_DROME Drosophila melanogaster 2 0.7253
Retinol-binding protein 2 P50120 RET2_HUMAN Homo sapiens 3 0.7095
Retinol-binding protein 2 P50120 RET2_HUMAN Homo sapiens 3 0.7095
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7076
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7076

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