Aegicerin - Compound Card

Aegicerin

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Aegicerin

Structure
Zoomed Structure
  • Family: Plantae - Myrsinaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpenoid
Canonical Smiles O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@]23[C@@]1(C)CC(=O)[C@@]1([C@H]3CC(C)(C)CC1)CO2)C)C
InChI InChI=1S/C30H48O3/c1-24(2)14-15-29-18-33-30(21(29)16-24)13-9-20-26(5)11-10-22(31)25(3,4)19(26)8-12-27(20,6)28(30,7)17-23(29)32/h19-22,31H,8-18H2,1-7H3/t19-,20+,21+,22-,26-,27+,28-,29+,30-/m0/s1
InChIKey HAORCLCFRZGQJZ-FZUFEACKSA-N
Formula C30H48O3
HBA 3
HBD 1
MW 456.71
Rotatable Bonds 0
TPSA 46.53
LogP 6.56
Number Rings 6
Number Aromatic Rings 0
Heavy Atom Count 33
Formal Charge 0
Fraction CSP3 0.97
Exact Mass 456.36
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Embelia schimperi Myrsinaceae Plantae 2595069
2 Embelia schimperi Myrsinaceae Plantae 2595069

Showing of synonyms

  • Manguro LO, Okwiri SO, et al. (2006). Oleanane-type triterpenes of Embelia schimperi leaves.. Phytochemistry,2006,67(24),2641-2650. [View] [PubMed]
  • Machocho AK, Kiprono PC, et al. (2003). Pentacyclic triterpenoids from Embelia schimperi.. Phytochemistry,2003,62(4),573-577. [View] [PubMed]
Pubchem: 15558423

No compound-protein relationship available.

Structure

SMILES: C1CCCC(C123)C4(OC2)C(CC3=O)C5C(CC4)C6C(CC5)CCCC6

Level: 0

Mol. Weight: 456.71 g/mol

Antibacterial

Absorption

Caco-2 (logPapp)
-4.7
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.53
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.04

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.54
Plasma Protein Binding
85.12
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
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
13.06
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.86
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.42
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
5.48
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
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
-116.71
Rat (Acute)
2.04
Rat (Chronic Oral)
1.48
Fathead Minnow
3.83
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
453.42
Hydration Free Energy
-2.53
Log(D) at pH=7.4
6.24
Log(P)
6.69
Log S
-6.37
Log(Vapor Pressure)
-8.29
Melting Point
244.65
pKa Acid
9.81
pKa Basic
7.65
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7854
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7854
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.7296
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.7296
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7291
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7291

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