Tribulus saponin aglycone 1 - Compound Card

Tribulus saponin aglycone 1

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Tribulus saponin aglycone 1

Structure
Zoomed Structure
  • Family: Plantae - Tribulaceae
  • Kingdom: Plantae
  • Class: Saponin
    • Subclass: Steroidal Saponin
Canonical Smiles OC[C@H](CC[C@@]1(O)OC2C([C@@H]1C)[C@@]1(C(C2)C2CCC3[C@](C2CC1)(C)CC[C@@H](C3)O)C)C
InChI InChI=1S/C27H46O4/c1-16(15-28)7-12-27(30)17(2)24-23(31-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-30H,5-15H2,1-4H3/t16-,17-,18?,19-,20?,21?,22?,23?,24?,25-,26-,27+/m0/s1
InChIKey BLAWZIKKZHLPBD-RENXMKKLSA-N
Formula C27H46O4
HBA 4
HBD 3
MW 434.66
Rotatable Bonds 4
TPSA 69.92
LogP 4.75
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 31
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 434.34
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: 162893340

No compound-protein relationship available.

Structure

SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 434.66 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.81
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.58
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.25

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.21
Plasma Protein Binding
59.16
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
14.81
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.47
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.27
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
5.47
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
Safe
T. Pyriformis
-64.4
Rat (Acute)
2.25
Rat (Chronic Oral)
1.83
Fathead Minnow
3.87
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
416.47
Hydration Free Energy
-2.67
Log(D) at pH=7.4
4.84
Log(P)
4.38
Log S
-5.6
Log(Vapor Pressure)
-8.97
Melting Point
222.23
pKa Acid
10.59
pKa Basic
8.1
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.9350
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.9350
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.9193
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.9193
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.9158
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.9158
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 3 0.8943
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 3 0.8943
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 3 0.8782
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 3 0.8782
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8540
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8540
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8528
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8528
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.8475
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.8475
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.8463
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.8463
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8442
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8442
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8359
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8359
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8279
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8279
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8269
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8269
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8091
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8091
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 3 0.7998
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 3 0.7998
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.7858
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.7858
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7746
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7746
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7672
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7672
Nuclear receptor ROR-alpha P35398 RORA_HUMAN Homo sapiens 5 0.7634
Nuclear receptor ROR-alpha P35398 RORA_HUMAN Homo sapiens 5 0.7634
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 3 0.7489
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 3 0.7489
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7487
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7487
Sodium-dependent dopamine transporter Q7K4Y6 DAT_DROME Drosophila melanogaster 2 0.7403
Sodium-dependent dopamine transporter Q7K4Y6 DAT_DROME Drosophila melanogaster 2 0.7403
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7297
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7297
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7250
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7250
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7174
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7174
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 4 0.7171
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 4 0.7171
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7113
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7113
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 4 0.7106
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 4 0.7106
Vitamin D(3) 25-hydroxylase C4B644 CPVDH_PSEAH Pseudonocardia autotrophica 3 0.7094
Vitamin D(3) 25-hydroxylase C4B644 CPVDH_PSEAH Pseudonocardia autotrophica 3 0.7094
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.7071
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.7071
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 3 0.7027
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 3 0.7027
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7027
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7027

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