Tingenin B - Compound Card

Tingenin B

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Tingenin B

Structure
Zoomed Structure
  • Family: Plantae - Celastraceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpene
Canonical Smiles C[C@@H]1C[C@@H]2[C@@]([C@@H](C1=O)O)(C)CC[C@]1([C@@]2(C)CC[C@@]2(C1=CC=C1C2=CC(=O)C(=C1C)O)C)C
InChI InChI=1S/C28H36O4/c1-15-13-21-26(4,24(32)22(15)30)10-12-27(5)20-8-7-17-16(2)23(31)19(29)14-18(17)25(20,3)9-11-28(21,27)6/h7-8,14-15,21,24,31-32H,9-13H2,1-6H3/t15-,21-,24-,25+,26-,27-,28+/m1/s1
InChIKey QIRUFAFQGKOTKA-ZRWKYKNNSA-N
Formula C28H36O4
HBA 4
HBD 2
MW 436.59
Rotatable Bonds 0
TPSA 74.6
LogP 5.39
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 32
Formal Charge 0
Fraction CSP3 0.64
Exact Mass 436.26
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]
Pubchem: 73147
Nmrshiftdb2: 60024950
CPRiL: 442365
Structure

SMILES: C1=CC(=O)C=C(C1=2)C3C(=CC2)C4C(CC3)C5C(CC4)CC(=O)CC5

Level: 0

Mol. Weight: 436.59 g/mol

Anti-leishmanial
Anti-plasmodial
Antibacterial
Antitrypanosomal
Cytotoxic

Absorption

Caco-2 (logPapp)
-4.69
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.61
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.66

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.89
Plasma Protein Binding
95.47
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
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
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
9.47
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.84
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.46
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
7.31
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
NR-AR-LBD
Toxic
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Toxic
T. Pyriformis
-61.9
Rat (Acute)
2.53
Rat (Chronic Oral)
2.32
Fathead Minnow
3.92
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
496.49
Hydration Free Energy
-3.61
Log(D) at pH=7.4
4.1
Log(P)
3.84
Log S
-5.67
Log(Vapor Pressure)
-8.89
Melting Point
254.58
pKa Acid
6.79
pKa Basic
3.25
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7942
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7942
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7390
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7390
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7063
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7063
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7027
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7027
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7018
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7018

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