Melianodiol - Compound Card

Melianodiol

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Melianodiol

Structure
Zoomed Structure
  • Family: Plantae - Meliaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpenoid
Canonical Smiles O[C@@H]1O[C@H](C[C@H]1[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)[C@@H](C(O)(C)C)O
InChI InChI=1S/C30H48O5/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(35-25(17)33)24(32)27(3,4)34/h8,17-19,21-22,24-25,32-34H,9-16H2,1-7H3/t17-,18-,19-,21+,22-,24-,25+,28+,29-,30+/m0/s1
InChIKey AOVNJUKMQOLLCG-STEPOWRLSA-N
Formula C30H48O5
HBA 5
HBD 3
MW 488.71
Rotatable Bonds 3
TPSA 86.99
LogP 5.02
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 35
Formal Charge 0
Fraction CSP3 0.9
Exact Mass 488.35
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Trichilia monadelpha Meliaceae Plantae 1640473

Showing of synonyms

  • Djoumessi AK, Nono RN, et al. (2023). Constituents of the Stem Bark of Trichilia monadelpha (Thonn.) J. J. De Wilde (Meliaceae) and Their Antibacterial and Antiplasmodial Activities. Metabolites 2023, 13, 298. [View] [PubMed]
Pubchem: 15560457
Nmrshiftdb2: 70008886

No compound-protein relationship available.

Structure

SMILES: C1OCCC1C2CCC(C23)C=4C(CC3)C5C(CC4)CC(=O)CC5

Level: 1

Mol. Weight: 488.71 g/mol

Structure

SMILES: C1CCC(C12)CCC3C2=CCC4C3CCC(=O)C4

Level: 0

Mol. Weight: 488.71 g/mol

Structure

SMILES: C1CCOC1

Level: 0

Mol. Weight: 488.71 g/mol

Anti-plasmodial
Antibacterial

Absorption

Caco-2 (logPapp)
-4.72
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.79
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.52

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.4
Plasma Protein Binding
87.59
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
Non-Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
8.25
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.96
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.25
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
6.14
Micronucleos
Safe
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
Toxic
T. Pyriformis
-252.41
Rat (Acute)
2.84
Rat (Chronic Oral)
1.97
Fathead Minnow
3.8
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
473.31
Hydration Free Energy
-3.01
Log(D) at pH=7.4
4.78
Log(P)
4.39
Log S
-5.65
Log(Vapor Pressure)
-9.34
Melting Point
234.08
pKa Acid
8.89
pKa Basic
6.08
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.9320
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.9230
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.9086
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 3 0.7831
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7437
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.7344
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 3 0.7310

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