Pentandroside E - Compound Card

Pentandroside E

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Pentandroside E

Family: Plantae - Zygophyllaceae
Kingdom: Plantae
Class: Steroid
- 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)O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C[C@H](CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O)C
InChI	InChI=1S/C44H74O18/c1-19(15-45)5-8-26(48)20(2)31-28(59-40-36(54)32(50)27(49)18-57-40)14-25-23-7-6-21-13-22(9-11-43(21,3)24(23)10-12-44(25,31)4)58-41-38(56)35(53)39(30(17-47)61-41)62-42-37(55)34(52)33(51)29(16-46)60-42/h13,19-20,22-42,45-56H,5-12,14-18H2,1-4H3/t19-,20+,22-,23+,24-,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36+,37+,38+,39-,40-,41+,42-,43-,44-/m0/s1
InChIKey	MNZFFNRXSBQDGD-KVUQKPLCSA-N
Formula	C₄₄H₇₄O₁₈
HBA	18
HBD	12
MW	891.06
Rotatable Bonds	14
TPSA	298.14
LogP	-1.59
Number Rings	7
Number Aromatic Rings	0
Heavy Atom Count	62
Formal Charge	0
Fraction CSP3	0.95
Exact Mass	890.49
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Tribulus pentandrus	Zygophyllaceae	Plantae	1965241

Showing of synonyms

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: 101361934

Nmrshiftdb2: 70036539

No compound-protein relationship available.

SMILES: O1CCCCC1OC(C2)CC(C23)CCC4C3CCC=5C4CCC(C5)OC(OC6)CCC6OC7CCCCO7

Level: 3

Mol. Weight: 891.06 g/mol

SMILES: O1CCCCC1OC(C2)CC(C23)CCC4C3CCC=5C4CCC(C5)OC6CCCCO6

Level: 2

Mol. Weight: 891.06 g/mol

SMILES: C1CCC(C12)CCC3C2CCC=4C3CCC(C4)OC(OC5)CCC5OC6CCCCO6

Level: 2

Mol. Weight: 891.06 g/mol

SMILES: O1CCCCC1OC(C2)CC(C23)CCC4C3CCC=5C4CCCC5

Level: 1

Mol. Weight: 891.06 g/mol

SMILES: C1CCC(C12)CCC3C2CCC=4C3CCC(C4)OC5CCCCO5

Level: 1

Mol. Weight: 891.06 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 891.06 g/mol

SMILES: C1CCC(C12)CCC3C2CCC=4C3CCCC4

Level: 0

Mol. Weight: 891.06 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 891.06 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.43
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 702.18
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 92594.71

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.71
Plasma Protein Binding: 80.23
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: 2.01
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 18897781.96
Hydration Free Energy: -2.92
Log(D) at pH=7.4: 2.14
Log(P): 0.12
Log S: -2.29
Log(Vapor Pressure): -622106.88
Melting Point: 254.16
pKa Acid: -4448.73
pKa Basic: -1.47

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7516
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7516