Montanin - Compound Card

Montanin

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Montanin

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpenoid
Canonical Smiles CCCCCCCCCCCC12O[C@H]3[C@@](O1)(C[C@H]([C@@]1(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/C32H48O8/c1-6-7-8-9-10-11-12-13-14-15-30-38-25-23-26-29(18-33,37-26)27(35)31(36)22(16-20(4)24(31)34)32(23,40-30)21(5)17-28(25,39-30)19(2)3/h16,21-23,25-27,33,35-36H,2,6-15,17-18H2,1,3-5H3/t21-,22-,23-,25-,26+,27-,28-,29+,30?,31-,32+/m1/s1
InChIKey SNFRINMTRPQQLE-JQWAAABSSA-N
Formula C32H48O8
HBA 8
HBD 3
MW 560.73
Rotatable Bonds 12
TPSA 117.98
LogP 4.1
Number Rings 6
Number Aromatic Rings 0
Heavy Atom Count 40
Formal Charge 0
Fraction CSP3 0.84
Exact Mass 560.33
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. (2015). Antiplasmodial compounds from the stem bark of Neoboutonia macrocalyx pax.. Journal of Ethnopharmacology,2015,162,317-322. [View] [PubMed]
Pubchem: 442060
Kegg Ligand: C09135
Chebi: 6989
Nmrshiftdb2: 60063619

No compound-protein relationship available.

Structure

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

Level: 0

Mol. Weight: 560.73 g/mol

Anti-plasmodial
Cytotoxicity

Absorption

Caco-2 (logPapp)
-5.15
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.71
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
0.43

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.91
Plasma Protein Binding
79.77
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
8.27
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.01
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.11
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
7.2
Micronucleos
Safe
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
-5526.52
Rat (Acute)
4.12
Rat (Chronic Oral)
2.98
Fathead Minnow
15.44
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
335.09
Hydration Free Energy
-2.88
Log(D) at pH=7.4
4.06
Log(P)
5.84
Log S
-5.03
Log(Vapor Pressure)
-9.32
Melting Point
136.48
pKa Acid
4.31
pKa Basic
3.17
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7861
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7861
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.7765
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.7765
Sodium-dependent dopamine transporter Q7K4Y6 DAT_DROME Drosophila melanogaster 2 0.7750
Sodium-dependent dopamine transporter Q7K4Y6 DAT_DROME Drosophila melanogaster 2 0.7750
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.7536
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.7536
Retinol-binding protein 2 P50120 RET2_HUMAN Homo sapiens 3 0.7420
Retinol-binding protein 2 P50120 RET2_HUMAN Homo sapiens 3 0.7420
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7406
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7406
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 3 0.7246
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 3 0.7246
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7204
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7204
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7153
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7153
Thermolysin P00800 THER_BACTH Bacillus thermoproteolyticus 3 0.7141
Thermolysin P00800 THER_BACTH Bacillus thermoproteolyticus 3 0.7141
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7140
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7140
Methionine aminopeptidase 2 P9WK19 MAP12_MYCTU Mycobacterium tuberculosis 3 0.7110
Methionine aminopeptidase 2 P9WK19 MAP12_MYCTU Mycobacterium tuberculosis 3 0.7110
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7079
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7079
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7073
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7073
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7047
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7047

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