Turraeasterodionene - Compound Card

Turraeasterodionene

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Turraeasterodionene

Structure
Zoomed Structure
  • Family: Plantae - Meliaceae
  • Kingdom: Plantae
  • Class: Steroid
    • Subclass: Pregnane Steroid
Canonical Smiles O=C1C=C[C@]2(C(=C1)CCC1[C@@H]2CC[C@]2([C@H]1CC(=O)[C@]2(O)C(C)C)C)C
InChI InChI=1S/C22H30O3/c1-13(2)22(25)19(24)12-18-16-6-5-14-11-15(23)7-9-20(14,3)17(16)8-10-21(18,22)4/h7,9,11,13,16-18,25H,5-6,8,10,12H2,1-4H3/t16?,17-,18-,20-,21-,22+/m0/s1
InChIKey XOCUMDQFOACRLN-PVAIODFMSA-N
Formula C22H30O3
HBA 3
HBD 1
MW 342.48
Rotatable Bonds 1
TPSA 54.37
LogP 3.86
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 25
Formal Charge 0
Fraction CSP3 0.73
Exact Mass 342.22
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Turraeanthus africanus Meliaceae Plantae 1672009

Showing of synonyms

  • Chenda LBN, Kouam SF, et al. (2014). Isolation and characterization of six labdane diterpenes and one pregnane steroid of Turraeanthus africanus.. Phytochemistry,2014, 103, 137-144. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: C1C(=O)CC(C12)CCC3C2CCC=4C3C=CC(=O)C4

Level: 0

Mol. Weight: 342.48 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.5
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.450
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.6

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.550
Plasma Protein Binding
75.8
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Inhibitor
CYP 2C19 Substrate
Substrate
CYP 2C9 Inhibitor
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
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
13.350
Organic Cation Transporter 2
Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.100
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.140
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
5.870
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
NR-AR-LBD
Toxic
NR-Aromatase
Safe
NR-ER
Toxic
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Toxic
T. Pyriformis
-2.930
Rat (Acute)
2.110
Rat (Chronic Oral)
1.910
Fathead Minnow
3.920
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
416.050
Hydration Free Energy
-4.900
Log(D) at pH=7.4
3.690
Log(P)
3.74
Log S
-4.7
Log(Vapor Pressure)
-6.85
Melting Point
208.21
pKa Acid
7.69
pKa Basic
3.98
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.9266
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8448
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.8104
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7946
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.7630
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7414
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7215
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7110

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