Turraparvin C - Compound Card

Turraparvin C

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Turraparvin C

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(=O)OC1O)(C)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)C=CC(=O)C1(C)C
InChI InChI=1S/C30H38O8/c1-15(31)36-23-14-21-28(5)11-10-22(33)27(3,4)20(28)13-24(37-16(2)32)30(21,7)19-9-8-18(29(19,23)6)17-12-25(34)38-26(17)35/h9-12,18,20-21,23-24,26,35H,8,13-14H2,1-7H3/t18-,20-,21+,23-,24+,26?,28-,29-,30-/m0/s1
InChIKey SZLRLAPQBFECFG-ZKSPMNDPSA-N
Formula C30H38O8
HBA 8
HBD 1
MW 526.63
Rotatable Bonds 3
TPSA 116.2
LogP 3.82
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 38
Formal Charge 0
Fraction CSP3 0.67
Exact Mass 526.26
Number of Lipinski Rule Violations 1
# 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: 5322178
Nmrshiftdb2: 70043193

No compound-protein relationship available.

Structure

SMILES: C1OC(=O)C=C1C(CC2)C(C=23)CCC4C3CCC5C4C=CC(=O)C5

Level: 1

Mol. Weight: 526.63 g/mol

Structure

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

Level: 0

Mol. Weight: 526.63 g/mol

Structure

SMILES: O=C1C=CCO1

Level: 0

Mol. Weight: 526.63 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.98
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.88
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-1.89

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.13
Plasma Protein Binding
84.74
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
Non-Substrate
OATP1B1
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
9.0
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.28
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.43
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
7.23
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
-990.44
Rat (Acute)
3.05
Rat (Chronic Oral)
1.82
Fathead Minnow
5.18
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
468.09
Hydration Free Energy
-2.91
Log(D) at pH=7.4
2.8
Log(P)
2.38
Log S
-5.21
Log(Vapor Pressure)
-8.79
Melting Point
239.34
pKa Acid
7.62
pKa Basic
3.76
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.8370
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.8370
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.7975
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.7975
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.7170
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.7170

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