Telephiifolioside B - Compound Card

Telephiifolioside B

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Telephiifolioside B

Structure
Zoomed Structure
  • Family: Plantae - Caryophyllaceae
  • Kingdom: Plantae
  • Class: Saponin
    • Subclass: Triterpenoid Saponin
Canonical Smiles COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@H](O)[C@@H]([C@@]1(C)CO)O[C@@H]1OC[C@@H](C([C@@H]1O)O)O)C(=O)O
InChI InChI=1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)/t20-,21-,22-,23+,24+,25?,26-,27-,28-,31-,32-,33-,34+,35+,36-/m0/s1
InChIKey SFZVDNKTWPZIJG-JAEUDPRJSA-N
Formula C36H56O11
HBA 10
HBD 6
MW 664.83
Rotatable Bonds 5
TPSA 183.21
LogP 2.79
Number Rings 6
Number Aromatic Rings 0
Heavy Atom Count 47
Formal Charge 0
Fraction CSP3 0.89
Exact Mass 664.38
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Corrigiola litoralis Caryophyllaceae Plantae 46118

Showing of synonyms

  • Fouedjou R.T, Ponou B.K, et al. (2018). Two new triterpenoid saponins: telephiifoliosides A and B from the roots of Corrigiola litoralis subsp. telephiifolia (Pourr.) Briq. Fitoterapia, 2018, 125, 41-48. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6

Level: 1

Mol. Weight: 664.83 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 664.83 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 664.83 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.74
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-5.200
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
39.59

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.970
Plasma Protein Binding
99.2
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
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
3.230
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-4.130
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.450
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
6.450
Micronucleos
Safe
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
-74491.010
Rat (Acute)
2.930
Rat (Chronic Oral)
3.780
Fathead Minnow
107.340
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
4832.150
Hydration Free Energy
-2.920
Log(D) at pH=7.4
2.380
Log(P)
3.05
Log S
-3.67
Log(Vapor Pressure)
-128.51
Melting Point
266.13
pKa Acid
4.59
pKa Basic
5.47
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.8590
4-alpha-glucanotransferase O87172 MALQ_THETH Thermus thermophilus 3 0.8162
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.7408
Chorismate mutase AroH P19080 AROH_BACSU Bacillus subtilis 3 0.7211

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