Russelioside B - Compound Card

Russelioside B

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Russelioside B

Family: Plantae - Apocynaceae
Kingdom: Plantae
Class: Steroid
- Subclass: Pregnane Glycoside

Canonical Smiles	CO[C@@H]1C(O)[C@H](O[C@H]2CC[C@]3(C(=CCC4C3CC[C@]3([C@]4(O)CC[C@@H]3C(O[C@@H]3OC(CO)[C@H]([C@@H](C3O)O)O)C)C)C2)C)OC([C@@H]1O[C@H]1OC(CO)[C@H]([C@@H](C1O)O)O)C
InChI	InChI=1S/C40H66O17/c1-17(52-35-30(47)28(45)26(43)24(15-41)55-35)21-10-13-40(50)23-7-6-19-14-20(8-11-38(19,3)22(23)9-12-39(21,40)4)54-37-32(49)34(51-5)33(18(2)53-37)57-36-31(48)29(46)27(44)25(16-42)56-36/h6,17-18,20-37,41-50H,7-16H2,1-5H3/t17?,18?,20-,21+,22?,23?,24?,25?,26+,27+,28-,29-,30?,31?,32?,33-,34+,35+,36+,37-,38-,39+,40-/m0/s1
InChIKey	ZIRUZIJLGKNREM-MPMNGXAFSA-N
Formula	C₄₀H₆₆O₁₇
HBA	17
HBD	10
MW	818.95
Rotatable Bonds	10
TPSA	266.91
LogP	-1.42
Number Rings	7
Number Aromatic Rings	0
Heavy Atom Count	57
Formal Charge	0
Fraction CSP3	0.95
Exact Mass	818.43
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Caralluma species	Apocynaceae	Plantae	197242

Showing of synonyms

Abdel-Sattara E, Shehab NG, et al. (2009). Antitrypanosomal activity of some pregnane glycosides isolated from Caralluma species. Phytomedicine,2009,16(6),659-664. [View] [PubMed]

Pubchem: 162991267

CPRiL: 412721

SMILES: O1CCCCC1OCC2CCC(C23)C4C(CC3)C5C(=CC4)CC(CC5)OC(OC6)CCC6OC7CCCCO7

Level: 3

Mol. Weight: 818.95 g/mol

SMILES: O1CCCCC1OCC2CCC(C23)C4C(CC3)C5C(=CC4)CC(CC5)OC6CCCCO6

Level: 2

Mol. Weight: 818.95 g/mol

SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC6CCCCO6

Level: 2

Mol. Weight: 818.95 g/mol

SMILES: O1CCCCC1OCC2CCC(C23)C4C(CC3)C5C(=CC4)CCCC5

Level: 1

Mol. Weight: 818.95 g/mol

SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC5CCCCO5

Level: 1

Mol. Weight: 818.95 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 818.95 g/mol

SMILES: C1CCC(C12)CCC3C2CC=C4C3CCCC4

Level: 0

Mol. Weight: 818.95 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 818.95 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.7
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 57.920
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 8350.28

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.870
Plasma Protein Binding: 71.08
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: Non-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: 0.920
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 1701218.010
Hydration Free Energy: -2.920
Log(D) at pH=7.4: 2.200
Log(P): -0.04
Log S: -2.14
Log(Vapor Pressure): -55881.74
Melting Point: 235.53
pKa Acid: -343.9
pKa Basic: 5.58

No predicted protein targets found for this compound.