Ghalakoside - Compound Card

Ghalakoside

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Ghalakoside

Structure
Zoomed Structure
  • Family: Plantae - Apocynaceae
  • Kingdom: Plantae
  • Class: Saponin
Canonical Smiles OC[C@H]1C[C@@H](O)[C@@]2([C@H](O1)O[C@H]1[C@@H](O2)C[C@]2(C(C1)CCC1C2C[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)CO)O
InChI InChI=1S/C29H42O11/c1-26-17(14-6-24(34)37-12-14)4-5-28(26,35)18-3-2-15-7-20-21(10-27(15,13-31)19(18)9-22(26)32)40-29(36)23(33)8-16(11-30)38-25(29)39-20/h6,15-23,25,30-33,35-36H,2-5,7-13H2,1H3/t15?,16-,17-,18?,19?,20-,21+,22-,23-,25-,26+,27-,28+,29-/m1/s1
InChIKey NPHHLSOQKLWOCK-ILYVBGSMSA-N
Formula C29H42O11
HBA 11
HBD 6
MW 566.64
Rotatable Bonds 3
TPSA 175.37
LogP -0.26
Number Rings 7
Number Aromatic Rings 0
Heavy Atom Count 40
Formal Charge 0
Fraction CSP3 0.9
Exact Mass 566.27
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Pergularia tomentosa Apocynaceae Plantae 264979

Showing of synonyms

  • Mahalel UA (2012). Antibacterial sensitivity for some chemically diverse steroidal glycosides in vitro. Journal of Agricultural and Social Sciences,2012,8,24-28. [View]
Pubchem: 162878838

No compound-protein relationship available.

Structure

SMILES: C1OC(=O)C=C1C2CCC(C23)C4C(CC3)C5C(CC4)CC6C(C5)OC7C(O6)OCCC7

Level: 1

Mol. Weight: 566.64 g/mol

Structure

SMILES: C1CCC(C12)CCC3C2CCC4C3CC5C(C4)OC6C(O5)CCCO6

Level: 0

Mol. Weight: 566.64 g/mol

Structure

SMILES: O=C1C=CCO1

Level: 0

Mol. Weight: 566.64 g/mol

Antibacterial

Absorption

Caco-2 (logPapp)
-6.23
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-5.150
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
2.64

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.610
Plasma Protein Binding
59.71
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
0.380
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-4.070
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-2.550
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
6.080
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
-7592.390
Rat (Acute)
4.250
Rat (Chronic Oral)
2.950
Fathead Minnow
18.790
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
381.260
Hydration Free Energy
-2.930
Log(D) at pH=7.4
1.400
Log(P)
-0.99
Log S
-2.09
Log(Vapor Pressure)
-10.77
Melting Point
212.14
pKa Acid
5.64
pKa Basic
6.32
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.9079
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.9079
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.7678
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.7678
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.7083
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.7083

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