Tribulus saponin aglycone 2 - Compound Card

Tribulus saponin aglycone 2

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Tribulus saponin aglycone 2

Structure
Zoomed Structure
  • Family: Plantae - Tribulaceae
  • Kingdom: Plantae
  • Class: Saponin
    • Subclass: Steroidal Saponin
Canonical Smiles OC[C@H](CC[C@H]1O[C@@H]2[C@H]([C@@H]1C)[C@@]1(C(C2)C2CCC3[C@](C2CC1)(C)C[C@H]([C@@H](C3)O)O)C)C
InChI InChI=1S/C27H46O4/c1-15(14-28)5-8-23-16(2)25-24(31-23)12-20-18-7-6-17-11-21(29)22(30)13-27(17,4)19(18)9-10-26(20,25)3/h15-25,28-30H,5-14H2,1-4H3/t15-,16+,17?,18?,19?,20?,21+,22+,23+,24-,25-,26-,27-/m0/s1
InChIKey SVWCNSPVVPYDOJ-SAQKARHBSA-N
Formula C27H46O4
HBA 4
HBD 3
MW 434.66
Rotatable Bonds 4
TPSA 69.92
LogP 4.4
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: 162817040

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)
-4.82
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.56
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.64

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.15
Plasma Protein Binding
68.18
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
15.26
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.12
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.48
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
4.95
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
-69.13
Rat (Acute)
2.38
Rat (Chronic Oral)
1.87
Fathead Minnow
3.82
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
428.49
Hydration Free Energy
-2.79
Log(D) at pH=7.4
5.04
Log(P)
4.33
Log S
-5.66
Log(Vapor Pressure)
-9.51
Melting Point
204.32
pKa Acid
12.07
pKa Basic
8.24
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 3 0.8735
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 3 0.8735
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8528
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8528
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8396
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8396
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.8299
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.8299
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8190
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8190
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 3 0.8132
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 3 0.8132
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8088
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8088
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8039
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8039
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.7983
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.7983
Nuclear receptor ROR-alpha P35398 RORA_HUMAN Homo sapiens 5 0.7887
Nuclear receptor ROR-alpha P35398 RORA_HUMAN Homo sapiens 5 0.7887
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7872
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7872
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7633
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7633
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.7609
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.7609
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 3 0.7467
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 3 0.7467
Beta-elicitin cryptogein P15570 ELIB_PHYCR Phytophthora cryptogea 4 0.7417
Beta-elicitin cryptogein P15570 ELIB_PHYCR Phytophthora cryptogea 4 0.7417
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 3 0.7226
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 3 0.7226
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 3 0.7182
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 3 0.7182
Cholesterol side-chain cleavage enzyme, mitochondrial P05108 CP11A_HUMAN Homo sapiens 3 0.7177
Cholesterol side-chain cleavage enzyme, mitochondrial P05108 CP11A_HUMAN Homo sapiens 3 0.7177
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 3 0.7164
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 3 0.7164
Japanin M1MR49 M1MR49_RHIAP Rhipicephalus appendiculatus 5 0.7017
Japanin M1MR49 M1MR49_RHIAP Rhipicephalus appendiculatus 5 0.7017
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7007
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7007

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