Turraparvin D - Compound Card

Turraparvin D

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Turraparvin D

Structure
Zoomed Structure
  • Family: Plantae - Meliaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpenoid
Canonical Smiles CC(=O)O[C@H]1C[C@H]2[C@@](C3=CC[C@H]([C@]13C)C1=CCNC1=O)(C)[C@H](O)C[C@@H]1[C@]2(C)C=CC(=O)C1(C)C
InChI InChI=1S/C28H37NO5/c1-15(30)34-23-14-20-26(4)11-9-21(31)25(2,3)19(26)13-22(32)28(20,6)18-8-7-17(27(18,23)5)16-10-12-29-24(16)33/h8-11,17,19-20,22-23,32H,7,12-14H2,1-6H3,(H,29,33)/t17-,19-,20+,22+,23-,26-,27-,28-/m0/s1
InChIKey QJFDATLJUPEHJF-LXEMIKRWSA-N
Formula C28H37NO5
HBA 5
HBD 2
MW 467.61
Rotatable Bonds 2
TPSA 92.7
LogP 3.51
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 34
Formal Charge 0
Fraction CSP3 0.68
Exact Mass 467.27
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Turraea parvifolia Meliaceae Plantae 201020

Showing of synonyms

  • Cheplogoi PK, Mulholland DA. (2003). Tetranortriterpenoid derivatives from Turraea parvifolia (Meliaceae).. Phytochemistry,2003,62(8),1173-1178. [View] [PubMed]
Pubchem: 5322179
Nmrshiftdb2: 70043197

No compound-protein relationship available.

Structure

SMILES: O=C1NCC=C1C(CC2)C(C=23)CCC4C3CCC5C4C=CC(=O)C5

Level: 1

Mol. Weight: 467.61 g/mol

Structure

SMILES: C1CCC(C=12)CCC3C2CCC4C3C=CC(=O)C4

Level: 0

Mol. Weight: 467.61 g/mol

Structure

SMILES: O=C1C=CCN1

Level: 0

Mol. Weight: 467.61 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.77
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.76
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-2.04

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.23
Plasma Protein Binding
81.46
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
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
11.91
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.66
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.34
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
6.36
Micronucleos
Toxic
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
Safe
T. Pyriformis
-194.15
Rat (Acute)
2.99
Rat (Chronic Oral)
1.55
Fathead Minnow
3.93
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
503.38
Hydration Free Energy
-2.87
Log(D) at pH=7.4
3.27
Log(P)
2.66
Log S
-4.63
Log(Vapor Pressure)
-8.83
Melting Point
233.22
pKa Acid
8.88
pKa Basic
4.55
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.8491
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.8491
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 3 0.7798
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 3 0.7798
N-alpha-acetyltransferase 50 Q9GZZ1 NAA50_HUMAN Homo sapiens 3 0.7219
N-alpha-acetyltransferase 50 Q9GZZ1 NAA50_HUMAN Homo sapiens 3 0.7219
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 3 0.7122
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 3 0.7122

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