Salaspermic acid - Compound Card

Salaspermic acid

Select a section from the left sidebar

Salaspermic acid

Structure
Zoomed Structure
  • Family: Plantae - Celastraceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Hexacyclic Triterpenoid
Canonical Smiles C[C@H]1[C@]2(O)CC[C@@H]3[C@@]1(CC[C@H]1[C@@]3(C)CC[C@@]3([C@]1(C)CC[C@@]1([C@H]3C[C@](CC1)(C)C(=O)O)C)C)CO2
InChI InChI=1S/C30H48O4/c1-19-29-9-7-20-26(4,21(29)8-10-30(19,33)34-18-29)14-16-28(6)22-17-25(3,23(31)32)12-11-24(22,2)13-15-27(20,28)5/h19-22,33H,7-18H2,1-6H3,(H,31,32)/t19-,20+,21+,22-,24-,25-,26-,27-,28+,29+,30+/m1/s1
InChIKey ZXENWDWQTWYUGY-UUZWCOCASA-N
Formula C30H48O4
HBA 3
HBD 2
MW 472.71
Rotatable Bonds 1
TPSA 66.76
LogP 6.65
Number Rings 6
Number Aromatic Rings 0
Heavy Atom Count 34
Formal Charge 0
Fraction CSP3 0.97
Exact Mass 472.36
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 from the stem bark of Salacia staudtiana.. Fitoterapia,2018, 127, 402-409. [View] [PubMed]
Pubchem: 44593364
Chebi: 66153
Metabolights: MTBLC66153

No compound-protein relationship available.

Structure

SMILES: C1OC(C2)CCC(C123)C4C(CC3)C5C(CC4)C6C(CC5)CCCC6

Level: 0

Mol. Weight: 472.71 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.51
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.69
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.01

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.05
Plasma Protein Binding
93.99
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
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
Inhibitor

Excretion

Clearance
3.66
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.2
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.23
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
4.75
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Toxic
T. Pyriformis
-189.92
Rat (Acute)
2.33
Rat (Chronic Oral)
1.77
Fathead Minnow
3.73
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
499.18
Hydration Free Energy
-2.74
Log(D) at pH=7.4
4.4
Log(P)
5.63
Log S
-6.59
Log(Vapor Pressure)
-10.38
Melting Point
298.68
pKa Acid
5.4
pKa Basic
7.94
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Deacetoxycephalosporin C synthase P18548 CEFE_STRCL Streptomyces clavuligerus 3 0.8568
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8066
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7821
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 3 0.7672
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7654
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7625
Lanosterol 14-alpha-demethylase Q385E8 Q385E8_TRYB2 Trypanosoma brucei brucei 3 0.7426
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7193
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.7050

Download SDF