Turraflorin I - Compound Card

Turraflorin I

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Turraflorin I

Structure
Zoomed Structure
  • Family: Plantae - Meliaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Tetranortriterpenoid
Canonical Smiles COC(=O)C[C@@H]1[C@](C)([C@@H](OC(=O)C)C[C@H](C1(C)C)OC(=O)C)[C@H]1[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@]2(C(=CC[C@H]2c2ccoc2)C1=C)C
InChI InChI=1S/C35H46O11/c1-18-24-11-12-25(23-13-14-42-17-23)34(24,8)32(46-22(5)39)31(45-21(4)38)30(18)35(9)26(15-29(40)41-10)33(6,7)27(43-19(2)36)16-28(35)44-20(3)37/h11,13-14,17,25-28,30-32H,1,12,15-16H2,2-10H3/t25-,26-,27+,28-,30+,31+,32-,34+,35+/m0/s1
InChIKey YOBQUSJLRHUWTA-BCBIPZJWSA-N
Formula C35H46O11
HBA 11
HBD 0
MW 642.74
Rotatable Bonds 8
TPSA 144.64
LogP 5.23
Number Rings 4
Number Aromatic Rings 1
Heavy Atom Count 46
Formal Charge 0
Fraction CSP3 0.63
Exact Mass 642.3
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Turraea floribunda Meliaceae Plantae 992802

Showing of synonyms

  • McFarland K, Mulholland DA, et al. (2004). Limonoids from Turraea floribunda (Meliaceae). Phytochemistry, 2004, 65(14), 2031–2037. [View]
Pubchem: 21579221
Nmrshiftdb2: 70055300

No compound-protein relationship available.

Structure

SMILES: C1CCCCC1C(C2=C)CCC(C2=3)C(CC3)c4ccoc4

Level: 2

Mol. Weight: 642.74 g/mol

Structure

SMILES: C1CCCCC1C(C2=C)CCC(C2=3)CCC3

Level: 1

Mol. Weight: 642.74 g/mol

Structure

SMILES: C=C1CCCC(C1=2)C(CC2)c3ccoc3

Level: 1

Mol. Weight: 642.74 g/mol

Structure

SMILES: C=C1CCCC(C1=2)CCC2

Level: 0

Mol. Weight: 642.74 g/mol

Structure

SMILES: C1CCCCC1

Level: 0

Mol. Weight: 642.74 g/mol

Structure

SMILES: c1ccoc1

Level: 0

Mol. Weight: 642.74 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.7
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.750
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
15.65

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.790
Plasma Protein Binding
91.72
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
Non-Substrate
CYP 2C9 Inhibitor
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
Inhibitor

Excretion

Clearance
10.780
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.830
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.310
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
8.800
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
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
-33006.570
Rat (Acute)
4.150
Rat (Chronic Oral)
2.610
Fathead Minnow
62.940
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
365.150
Hydration Free Energy
-2.920
Log(D) at pH=7.4
3.080
Log(P)
4.65
Log S
-5.5
Log(Vapor Pressure)
-17.03
Melting Point
155.59
pKa Acid
8.75
pKa Basic
2.8
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 3 0.8256
Beta-2 adrenergic receptor P07550 ADRB2_HUMAN Homo sapiens 3 0.7583
Pteridine reductase O76290 O76290_TRYBB Trypanosoma brucei brucei 2 0.7133
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7131
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 2 0.7072

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