(25S)-5alpha-spirostan-2alpha,3beta-diol-3-O-b-D-galactopyranosyl-(1→2)-O-[beta-D-glucopyranosyl- (1→3)]-O-beta-D-glucopyranosyl-(1→4)-beta-Dgalactopyranoside - Compound Card

(25S)-5alpha-spirostan-2alpha,3beta-diol-3-O-b-D-galactopyranosyl-(1→2)-O-[beta-D-glucopyranosyl- (1→3)]-O-beta-D-glucopyranosyl-(1→4)-beta-Dgalactopyranoside

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(25S)-5alpha-spirostan-2alpha,3beta-diol-3-O-b-D-galactopyranosyl-(1→2)-O-[beta-D-glucopyranosyl- (1→3)]-O-beta-D-glucopyranosyl-(1→4)-beta-Dgalactopyranoside

Structure
Zoomed Structure
  • Family: Plantae - Zygophyllaceae
  • Kingdom: Plantae
  • Class: Steroid
    • Subclass: Steroidal Glycoside
Canonical Smiles OCC1O[C@@H](OC2C[C@@H]3CCC4C([C@]3(C[C@H]2O)C)CC[C@]2(C4CC3C2[C@@H](C2(O3)CC[C@@H](CO2)C)C)C)C([C@H]([C@H]1O[C@@H]1OC(CO)[C@H]([C@@H](C1OC1OC(CO)C([C@H]([C@@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H](C1O)O)O)O)O)O
InChI InChI=1S/C50H82O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-64-44/h19-47,51-63H,5-18H2,1-4H3/t19-,20-,21-,22?,23?,24?,25+,26+,27?,28?,29?,30?,31?,32?,33-,34?,35+,36+,37+,38?,39-,40?,41-,42-,43?,44-,45+,46?,47-,48-,49-,50?/m0/s1
InChIKey AULWDENWMBJIIQ-NGTUJAPCSA-N
Formula C50H82O23
HBA 23
HBD 13
MW 1051.18
Rotatable Bonds 11
TPSA 355.29
LogP -3.3
Number Rings 10
Number Aromatic Rings 0
Heavy Atom Count 73
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 1050.52
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Tribulus alatus Zygophyllaceae Plantae 2603137

Showing of synonyms

  • Temraz A, El Gindi OD, et al. (2006). Steroidal saponins from the aerial parts of Tribulus alatus Del.. Phytochemistry,2006,67(10),1011-1018. [View] [PubMed]
Pubchem: 162939077

No compound-protein relationship available.

Structure

SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC8OCCC(OC9CCCCO9)C8OC1CCCCO1

Level: 4

Mol. Weight: 1051.18 g/mol

Structure

SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC(OCCC8)C8OC9CCCCO9

Level: 3

Mol. Weight: 1051.18 g/mol

Structure

SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC(OCC8)CC8OC9CCCCO9

Level: 3

Mol. Weight: 1051.18 g/mol

Structure

SMILES: O1CCCCC1OC2C(OC3CCCCO3)CCOC2OC4CCCOC4

Level: 3

Mol. Weight: 1051.18 g/mol

Structure

SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC8CCCCO8

Level: 2

Mol. Weight: 1051.18 g/mol

Structure

SMILES: O1CCCCC1OC2CC(OCC2)OC3CCCOC3

Level: 2

Mol. Weight: 1051.18 g/mol

Structure

SMILES: O1CCCCC1OC2C(OCCC2)OC3CCCOC3

Level: 2

Mol. Weight: 1051.18 g/mol

Structure

SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3

Level: 2

Mol. Weight: 1051.18 g/mol

Structure

SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7

Level: 1

Mol. Weight: 1051.18 g/mol

Structure

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1051.18 g/mol

Structure

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1051.18 g/mol

Structure

SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(CC5)CCCC6

Level: 0

Mol. Weight: 1051.18 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1051.18 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.64
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
251621.72
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
32884918.57

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.68
Plasma Protein Binding
37.77
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
0.61
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Toxic
Bee
Safe
Bioconcentration Factor
-764818.94
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-1.09
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.05
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Toxic
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-59684537538.51
Rat (Acute)
3.89
Rat (Chronic Oral)
127.12
Fathead Minnow
75339019.17
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Toxic
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
6712851042.31
Hydration Free Energy
-2.92
Log(D) at pH=7.4
-3724.09
Log(P)
-0.47
Log S
-1.89
Log(Vapor Pressure)
-221050634.97
Melting Point
175.83
pKa Acid
-1610615.14
pKa Basic
-12943.48
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 0.8277
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8277
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 4 0.7495
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 4 0.7495
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.7485
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.7485
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7110
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7110
Small heat shock protein StHsp14.0 Q970D9 Q970D9_SULTO Sulfurisphaera tokodaii 3 0.7072
Small heat shock protein StHsp14.0 Q970D9 Q970D9_SULTO Sulfurisphaera tokodaii 3 0.7072

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