Turraparvin A - Compound Card

Turraparvin A

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Turraparvin A

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=CC(OC1=O)O)(C)[C@H](O)C[C@@H]1[C@]2(C)C=CC(=O)C1(C)C
InChI InChI=1S/C28H36O7/c1-14(29)34-22-13-19-26(4)10-9-20(30)25(2,3)18(26)12-21(31)28(19,6)17-8-7-16(27(17,22)5)15-11-23(32)35-24(15)33/h8-11,16,18-19,21-23,31-32H,7,12-13H2,1-6H3/t16-,18-,19+,21+,22-,23?,26-,27-,28-/m0/s1
InChIKey VEIXZLQWLLLWKA-BCIYHQIASA-N
Formula C28H36O7
HBA 7
HBD 2
MW 484.59
Rotatable Bonds 2
TPSA 110.13
LogP 3.25
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 35
Formal Charge 0
Fraction CSP3 0.68
Exact Mass 484.25
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: 5322176
Nmrshiftdb2: 70043192

No compound-protein relationship available.

Structure

SMILES: O=C1OCC=C1C(CC2)C(C=23)CCC4C3CCC5C4C=CC(=O)C5

Level: 1

Mol. Weight: 484.59 g/mol

Structure

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

Level: 0

Mol. Weight: 484.59 g/mol

Structure

SMILES: O=C1C=CCO1

Level: 0

Mol. Weight: 484.59 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.86
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.87
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-2.54

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.12
Plasma Protein Binding
78.2
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
Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
9.15
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.6
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.25
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
6.82
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
-266.98
Rat (Acute)
3.3
Rat (Chronic Oral)
1.76
Fathead Minnow
4.0
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
496.31
Hydration Free Energy
-2.8
Log(D) at pH=7.4
2.69
Log(P)
2.4
Log S
-4.71
Log(Vapor Pressure)
-9.11
Melting Point
242.56
pKa Acid
7.07
pKa Basic
3.91
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 0.8802
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.8802
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7194
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7194
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 3 0.7133
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 3 0.7133

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