Tribulus saponin aglycone 10 - Compound Card

Tribulus saponin aglycone 10

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Tribulus saponin aglycone 10

Structure
Zoomed Structure
  • Family: Tribulaceae
  • Kingdom: Plantae
  • Class: Saponin
    • Subclass: Steroidal Saponin
Canonical Smiles C/C=C/1\[C@@H](O)CC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
InChI InChI=1S/C21H30O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-19,23H,5-10,12H2,1-3H3/b16-4+/t15?,17?,18?,19-,20-,21+/m0/s1
InChIKey YCFSRIUWADDJEY-ONXFJFCXSA-N
Formula C21H30O2
HBA 2
HBD 1
MW 314.47
Rotatable Bonds 0
TPSA 37.3
LogP 4.44
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 23
Formal Charge 0
Fraction CSP3 0.76
Exact Mass 314.22
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: 162892714

No compound-protein relationship available.

Structure

SMILES: C=C1CCC(C12)C3C(CC2)C4C(CC3)=CC(=O)CC4

Level: 0

Mol. Weight: 256.39 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.67
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.22
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.92

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.25
Plasma Protein Binding
60.7
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
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
15.71
Organic Cation Transporter 2
Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.39
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.33
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.48
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Toxic
T. Pyriformis
-1.94
Rat (Acute)
1.95
Rat (Chronic Oral)
1.77
Fathead Minnow
4.07
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
382.7
Hydration Free Energy
-4.02
Log(D) at pH=7.4
3.58
Log(P)
3.32
Log S
-4.62
Log(Vapor Pressure)
-6.21
Melting Point
148.42
pKa Acid
11.82
pKa Basic
6.83
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.9512
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.9512
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.8944
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.8944
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8860
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8860
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8639
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8639
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8498
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8498
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8354
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8354
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.8287
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.8287
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8248
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8248
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8216
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8216
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.8211
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.8211
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.8071
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.8071
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 3 0.8049
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 3 0.8049
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.7908
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.7908
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 3 0.7830
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 3 0.7830
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 3 0.7740
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 3 0.7740
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.7575
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.7575
Retinoic acid receptor RXR-alpha P28700 RXRA_MOUSE Mus musculus 3 0.7547
Retinoic acid receptor RXR-alpha P28700 RXRA_MOUSE Mus musculus 3 0.7547
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7304
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7304
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7260
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7260
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.7210
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.7210
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7126
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7126
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.7117
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.7117
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.7094
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.7094
Abscisic acid receptor PYL10 Q8H1R0 PYL10_ARATH Arabidopsis thaliana 3 0.7083
Abscisic acid receptor PYL10 Q8H1R0 PYL10_ARATH Arabidopsis thaliana 3 0.7083
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 3 0.7058
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 3 0.7058

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