Tribulus saponin aglycone 3 - Compound Card

Tribulus saponin aglycone 3

Select a section from the left sidebar

Tribulus saponin aglycone 3

Structure
Zoomed Structure
  • Family: Plantae - Tribulaceae
  • Kingdom: Plantae
  • Class: Saponin
    • Subclass: Steroidal Saponin
Canonical Smiles C[C@H]1CCC2(OC1)OC1C([C@@H]2C)[C@@]2(C(C1)C1CCC3C(C1CC2)C[C@H]([C@@H](C3)O)O)C
InChI InChI=1S/C26H42O4/c1-14-6-9-26(29-13-14)15(2)24-23(30-26)12-20-18-5-4-16-10-21(27)22(28)11-19(16)17(18)7-8-25(20,24)3/h14-24,27-28H,4-13H2,1-3H3/t14-,15-,16?,17?,18?,19?,20?,21+,22+,23?,24?,25-,26?/m0/s1
InChIKey IQLFOYKUCJTPMF-WFGLTJQFSA-N
Formula C26H42O4
HBA 4
HBD 2
MW 418.62
Rotatable Bonds 0
TPSA 58.92
LogP 4.37
Number Rings 6
Number Aromatic Rings 0
Heavy Atom Count 30
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 418.31
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Tribulus species Tribulaceae Plantae 43873

Showing of synonyms

  • Hamed AI, Janda B, et al. (2012). Profiles of steroidal saponins from the aerial parts of Tribulus pentandrus, T. megistopterus subsp. pterocarpus and T. parvispinus by LC-ESI-MS/MS. Phytochemical Analysis,2012,23(6),613-621. [View] [PubMed]
Pubchem: 162817039

No compound-protein relationship available.

Structure

SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(CC5)CCCC6

Level: 0

Mol. Weight: 418.62 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.73
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.49
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.5

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.2
Plasma Protein Binding
52.33
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
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
16.7
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.14
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.34
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
4.57
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
-61.95
Rat (Acute)
2.17
Rat (Chronic Oral)
1.77
Fathead Minnow
3.9
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
417.41
Hydration Free Energy
-3.05
Log(D) at pH=7.4
4.99
Log(P)
4.44
Log S
-6.17
Log(Vapor Pressure)
-8.85
Melting Point
221.28
pKa Acid
11.71
pKa Basic
8.36
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8969
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8969
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.8930
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.8930
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.8660
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.8660
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8611
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8611
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8507
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8507
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8405
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8405
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8101
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8101
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.7860
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.7860
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7838
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7838
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 4 0.7802
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 4 0.7802
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7718
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7718
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7699
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7699
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.7685
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.7685
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7681
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7681
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7651
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7651
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7543
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7543
Nuclear receptor ROR-alpha P35398 RORA_HUMAN Homo sapiens 5 0.7462
Nuclear receptor ROR-alpha P35398 RORA_HUMAN Homo sapiens 5 0.7462
Vitamin D3 dihydroxylase P18326 CPXE_STRGO Streptomyces griseolus 3 0.7397
Vitamin D3 dihydroxylase P18326 CPXE_STRGO Streptomyces griseolus 3 0.7397
Lanosterol 14-alpha-demethylase Q385E8 Q385E8_TRYB2 Trypanosoma brucei brucei 4 0.7376
Lanosterol 14-alpha-demethylase Q385E8 Q385E8_TRYB2 Trypanosoma brucei brucei 4 0.7376
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7339
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7339
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 4 0.7269
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 4 0.7269
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7211
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7211
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 3 0.7107
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 3 0.7107
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 3 0.7104
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 3 0.7104
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 4 0.7090
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 4 0.7090
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7034
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7034
Peroxisome proliferator-activated receptor alpha Q07869 PPARA_HUMAN Homo sapiens 3 0.7007
Peroxisome proliferator-activated receptor alpha Q07869 PPARA_HUMAN Homo sapiens 3 0.7007

Download SDF