Cangoronine methyl ester - Compound Card

Cangoronine methyl ester

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Cangoronine methyl ester

Structure
Zoomed Structure
  • Family: Plantae - Celastraceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpene
Canonical Smiles COC(=O)[C@]1(C)CC[C@]2(C(C1)[C@]1(C)CC[C@@]3(C([C@]1(CC2)C)CC[C@]1(C3CC(=O)C(=C1C)O)C=O)C)C
InChI InChI=1S/C31H46O5/c1-19-24(34)20(33)16-22-28(4)13-15-30(6)23-17-27(3,25(35)36-7)11-10-26(23,2)12-14-29(30,5)21(28)8-9-31(19,22)18-32/h18,21-23,34H,8-17H2,1-7H3/t21?,22?,23?,26-,27-,28-,29-,30+,31+/m1/s1
InChIKey ISPFDHRVWAPFLB-PZUUTBIUSA-N
Formula C31H46O5
HBA 5
HBD 1
MW 498.7
Rotatable Bonds 2
TPSA 80.67
LogP 6.59
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 36
Formal Charge 0
Fraction CSP3 0.84
Exact Mass 498.33
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Elaeodendron schlechteranum Celastraceae Plantae 123414

Showing of synonyms

  • Maregesi SM, Hermans N, et al. (2010). Phytochemical and biological investigations of Elaeodendron schlechteranum. Journal of Ethnopharmacology,2010,129(3),319-326. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: C1=CC(=O)CC(C12)C3C(CC2)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 498.7 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.93
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.630
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.27

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.340
Plasma Protein Binding
85.86
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
Non-Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
6.330
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.350
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.820
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
7.330
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
-378.610
Rat (Acute)
3.180
Rat (Chronic Oral)
2.150
Fathead Minnow
4.250
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Toxic
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
505.560
Hydration Free Energy
-2.910
Log(D) at pH=7.4
6.000
Log(P)
5.45
Log S
-5.9
Log(Vapor Pressure)
-8.76
Melting Point
266.33
pKa Acid
8.21
pKa Basic
4.49
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 3 0.8243
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 3 0.8243
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.8118
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.8118
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7825
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7825
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 3 0.7752
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 3 0.7752
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7680
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7680
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7358
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7358
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7288
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7288
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7269
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7269
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7170
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7170
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 3 0.7051
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 3 0.7051
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7042
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7042

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