Tribulus saponin aglycone 9 - Compound Card

Tribulus saponin aglycone 9

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Tribulus saponin aglycone 9

Structure
Zoomed Structure
  • Family: Plantae - Tribulaceae
  • Kingdom: Plantae
  • Class: Saponin
    • Subclass: Steroidal Saponin
Canonical Smiles O[C@H]1CC[C@]2(C(C1)CCC1C2CC[C@]2(C1C[C@@H](C2C(=O)C)O)C)C
InChI InChI=1S/C21H34O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h13-19,23-24H,4-11H2,1-3H3/t13?,14-,15?,16?,17?,18-,19?,20-,21-/m0/s1
InChIKey FGDFFHLIMDMCJI-ATWKXRTOSA-N
Formula C21H34O3
HBA 3
HBD 2
MW 334.5
Rotatable Bonds 1
TPSA 57.53
LogP 3.57
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 24
Formal Charge 0
Fraction CSP3 0.95
Exact Mass 334.25
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: 162903867

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CCC3C2CCC4C3CCCC4

Level: 0

Mol. Weight: 334.5 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.52
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.28
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.8

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.05
Plasma Protein Binding
51.19
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
Non-Substrate
CYP 2C9 Inhibitor
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
19.39
Organic Cation Transporter 2
Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.39
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
Toxic
hERG Blockers
Safe
Daphnia Maga
4.64
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
-3.17
Rat (Acute)
1.97
Rat (Chronic Oral)
1.9
Fathead Minnow
3.92
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
381.23
Hydration Free Energy
-4.96
Log(D) at pH=7.4
3.57
Log(P)
3.39
Log S
-4.15
Log(Vapor Pressure)
-6.97
Melting Point
210.87
pKa Acid
10.88
pKa Basic
7.19
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 0.9141
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.9141
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 3 0.8610
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 3 0.8610
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8503
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8503
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.8391
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.8391
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8376
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8376
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.8364
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.8364
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 3 0.8247
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 3 0.8247
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8232
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8232
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8220
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8220
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8171
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8171
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.8117
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.8117
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.8060
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.8060
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.8047
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.8047
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8042
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8042
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 4 0.7782
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 4 0.7782
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 3 0.7767
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 3 0.7767
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7613
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7613
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7582
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7582
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7537
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7537
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7451
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7451
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 4 0.7305
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 4 0.7305
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7219
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7219

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