Tribulus saponin aglycone 8 - Compound Card

Tribulus saponin aglycone 8

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Tribulus saponin aglycone 8

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)C[C@@H](O)C1C2CCC2=CC(=O)CC[C@]12C)C)O)C
InChI InChI=1S/C27H44O5/c1-15(14-28)5-8-21(30)16(2)24-22(31)12-20-19-7-6-17-11-18(29)9-10-26(17,3)25(19)23(32)13-27(20,24)4/h11,15-16,19-25,28,30-32H,5-10,12-14H2,1-4H3/t15-,16+,19?,20?,21+,22-,23+,24-,25?,26-,27-/m0/s1
InChIKey JHLSUTBFCZDHNF-MIKQBGIQSA-N
Formula C27H44O5
HBA 5
HBD 4
MW 448.64
Rotatable Bonds 6
TPSA 97.99
LogP 3.48
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 32
Formal Charge 0
Fraction CSP3 0.89
Exact Mass 448.32
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: 162817036

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CCC3C2CCC=4C3CCC(=O)C4

Level: 0

Mol. Weight: 448.64 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.74
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.97
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-2.09

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.94
Plasma Protein Binding
68.69
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
9.49
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.64
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.27
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
5.52
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
-68.43
Rat (Acute)
3.87
Rat (Chronic Oral)
2.23
Fathead Minnow
3.94
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
476.72
Hydration Free Energy
-2.91
Log(D) at pH=7.4
2.97
Log(P)
2.69
Log S
-3.81
Log(Vapor Pressure)
-9.25
Melting Point
169.49
pKa Acid
8.96
pKa Basic
5.83
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 0.9186
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.9186
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.9163
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.9163
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8857
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8857
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.8400
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.8400
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8038
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8038
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 4 0.7706
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 4 0.7706
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7693
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7693
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7463
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7463
Cytochrome P450 Q93H81 Q93H81_STRAX Streptomyces avermitilis 3 0.7426
Cytochrome P450 Q93H81 Q93H81_STRAX Streptomyces avermitilis 3 0.7426
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7356
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7356
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7339
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7339
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 3 0.7319
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 3 0.7319
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.7264
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.7264
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7234
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7234
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 3 0.7101
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 3 0.7101

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