Pentandroside B - Compound Card

Pentandroside B

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Pentandroside B

Structure
Zoomed Structure
  • Family: Plantae - Zygophyllaceae
  • Kingdom: Plantae
  • Class: Saponin
    • Subclass: Steroidal Glycoside
Canonical Smiles OC[C@H](CC[C@@H]([C@H]([C@H]1[C@@H](O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)O)O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)O)C
InChI InChI=1S/C40H64O14/c1-19(16-41)6-9-27(44)20(2)31-29(15-26-24-8-7-22-14-23(43)10-12-39(22,4)25(24)11-13-40(26,31)5)52-37-35(49)36(28(45)17-51-37)54-38-34(48)33(47)32(46)30(53-38)18-50-21(3)42/h14,19-20,24-38,41,44-49H,6-13,15-18H2,1-5H3/t19-,20+,24+,25-,26-,27-,28+,29-,30+,31-,32+,33-,34+,35+,36-,37-,38-,39-,40-/m0/s1
InChIKey KBJHGNFQMOKBNM-FDQQNESRSA-N
Formula C40H64O14
HBA 14
HBD 7
MW 768.94
Rotatable Bonds 12
TPSA 221.9
LogP 1.37
Number Rings 6
Number Aromatic Rings 0
Heavy Atom Count 54
Formal Charge 0
Fraction CSP3 0.9
Exact Mass 768.43
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Tribulus species Tribulaceae Plantae 43873
2 Tribulus pentandrus Zygophyllaceae Plantae 1965241

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]
  • Hamed AI, Oleszek W, et al. (2004). Steroidal saponins from the aerial parts of Tribulus pentandrus Forssk. Phytochemistry,2004,65(21),2935-45. [View] [PubMed]
Pubchem: 101361932
Nmrshiftdb2: 70131422

No compound-protein relationship available.

Structure

SMILES: C1C(=O)CCC2C=1CCC3C2CCC(C34)CC(C4)OC(OCC5)CC5OC6CCCCO6

Level: 2

Mol. Weight: 768.94 g/mol

Structure

SMILES: O1CCCCC1OC(C2)CC(C23)CCC4C3CCC=5C4CCC(=O)C5

Level: 1

Mol. Weight: 768.94 g/mol

Structure

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 768.94 g/mol

Structure

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

Level: 0

Mol. Weight: 768.94 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 768.94 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.1
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
6.62
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
1615.62

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.88
Plasma Protein Binding
94.0
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
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
2.25
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-39.34
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.52
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
8.16
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Toxic
NR-ER
Toxic
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-2933446.0
Rat (Acute)
4.09
Rat (Chronic Oral)
3.85
Fathead Minnow
3708.63
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
326714.14
Hydration Free Energy
-2.92
Log(D) at pH=7.4
3.33
Log(P)
1.41
Log S
-3.04
Log(Vapor Pressure)
-10640.88
Melting Point
205.13
pKa Acid
-37.39
pKa Basic
6.22

No predicted protein targets found for this compound.

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