Staudtianogenin J - Compound Card

Staudtianogenin J

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Staudtianogenin J

Structure
Zoomed Structure
  • Family: Plantae - Celastraceae
  • Kingdom: Plantae
  • Class: Steroid
    • Subclass: Cardenolide
Canonical Smiles COC1CCOC(C1O)O[C@@H]1C=C2CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)C[C@H]([C@]1([C@]3(O)CC[C@@H]1C1=CC(=O)OC1)C)O
InChI InChI=1S/C29H42O9/c1-27-13-20(30)22(38-26-25(33)21(35-3)7-9-36-26)11-16(27)4-5-18-19(27)12-23(31)28(2)17(6-8-29(18,28)34)15-10-24(32)37-14-15/h10-11,17-23,25-26,30-31,33-34H,4-9,12-14H2,1-3H3/t17-,18-,19+,20-,21?,22-,23-,25?,26?,27+,28+,29+/m1/s1
InChIKey VWGNFZKOVBNDDK-NAQXEJHKSA-N
Formula C29H42O9
HBA 9
HBD 4
MW 534.65
Rotatable Bonds 4
TPSA 134.91
LogP 1.61
Number Rings 6
Number Aromatic Rings 0
Heavy Atom Count 38
Formal Charge 0
Fraction CSP3 0.83
Exact Mass 534.28
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Salacia staudtiana Celastraceae Plantae 662028

Showing of synonyms

  • Kamtcha DW, Tene M, et al. (2018). Cardenolides and dihydro-β-agarofuran sesquiterpenes from the seeds of Salacia staudtiana.. Fitoterapia,2018, 131, 174-181. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: C1OC(=O)C=C1C2CCC(C23)C4C(CC3)C5C(CC4)=CC(CC5)OC6CCCCO6

Level: 2

Mol. Weight: 534.65 g/mol

Structure

SMILES: C1CCC(C12)CCC3C2CCC=4C3CCC(C4)OC5CCCCO5

Level: 1

Mol. Weight: 534.65 g/mol

Structure

SMILES: C1OC(=O)C=C1C2CCC(C23)C4C(CC3)C5C(CC4)=CCCC5

Level: 1

Mol. Weight: 534.65 g/mol

Structure

SMILES: C1CCC(C12)CCC3C2CCC=4C3CCCC4

Level: 0

Mol. Weight: 534.65 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 534.65 g/mol

Structure

SMILES: O=C1C=CCO1

Level: 0

Mol. Weight: 534.65 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.57
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.960
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-0.73

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.700
Plasma Protein Binding
59.26
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
Non-Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
3.490
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-2.160
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-2.560
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
6.620
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Toxic
NR-Aromatase
Toxic
NR-ER
Toxic
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-2348.510
Rat (Acute)
4.290
Rat (Chronic Oral)
2.280
Fathead Minnow
7.880
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Toxic

General Properties

Boiling Point
458.870
Hydration Free Energy
-2.920
Log(D) at pH=7.4
2.090
Log(P)
0.46
Log S
-2.95
Log(Vapor Pressure)
-9.94
Melting Point
222.41
pKa Acid
7.54
pKa Basic
5.41
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
N-alpha-acetyltransferase 50 Q9GZZ1 NAA50_HUMAN Homo sapiens 3 0.7328
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.7079
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7035

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