Tribulus saponin aglycone 7 - Compound Card

Tribulus saponin aglycone 7

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Tribulus saponin aglycone 7

Structure
Zoomed Structure
  • Family: Plantae - Tribulaceae
  • Kingdom: Plantae
  • Class: Saponin
    • Subclass: Steroidal Saponin
Canonical Smiles OC[C@H](CC[C@H]([C@H]([C@H]1[C@@H](O)CC2[C@]1(C)CCC1C2CCC2[C@]1(C)CCC(C2)O)C)O)C
InChI InChI=1S/C27H48O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,28-31H,5-15H2,1-4H3/t16-,17+,18?,19?,20?,21?,22?,23+,24-,25-,26-,27-/m0/s1
InChIKey CKPNTBXMSQRBPI-JOKLALKDSA-N
Formula C27H48O4
HBA 4
HBD 4
MW 436.68
Rotatable Bonds 6
TPSA 80.92
LogP 4.38
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 31
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 436.36
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: 162985778

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CCC3C2CCC4C3CCCC4

Level: 0

Mol. Weight: 436.68 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.9
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.81
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-2.57

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.04
Plasma Protein Binding
64.21
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
12.74
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.28
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.46
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
5.28
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
-48.66
Rat (Acute)
2.88
Rat (Chronic Oral)
2.35
Fathead Minnow
3.85
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
408.12
Hydration Free Energy
-2.82
Log(D) at pH=7.4
4.36
Log(P)
3.81
Log S
-4.8
Log(Vapor Pressure)
-9.02
Melting Point
189.58
pKa Acid
10.83
pKa Basic
8.06
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 0.9357
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.9357
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.9295
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.9295
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.9225
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.9225
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.9201
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.9201
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.9133
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.9133
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 3 0.9100
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 3 0.9100
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.9069
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.9069
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.9051
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.9051
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8964
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8964
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.8905
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.8905
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8902
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8902
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 3 0.8876
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 3 0.8876
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8797
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8797
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.8699
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.8699
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.8616
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.8616
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 3 0.8420
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 3 0.8420
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8263
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8263
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8122
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8122
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 3 0.8093
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 3 0.8093
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.7979
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.7979
Japanin M1MR49 M1MR49_RHIAP Rhipicephalus appendiculatus 5 0.7918
Japanin M1MR49 M1MR49_RHIAP Rhipicephalus appendiculatus 5 0.7918
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7817
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7817
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7679
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7679
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7573
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7573
Vitamin D3 dihydroxylase P18326 CPXE_STRGO Streptomyces griseolus 4 0.7531
Vitamin D3 dihydroxylase P18326 CPXE_STRGO Streptomyces griseolus 4 0.7531
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7522
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7522
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.7514
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.7514
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7485
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7485
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7443
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7443
Nuclear receptor ROR-alpha P35398 RORA_HUMAN Homo sapiens 5 0.7398
Nuclear receptor ROR-alpha P35398 RORA_HUMAN Homo sapiens 5 0.7398
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7163
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7163
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7161
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7161
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.7157
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.7157
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 3 0.7105
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 3 0.7105

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