(25R)-5beta-spirostan-3beta-ol 3-O-{beta-D-glucopyranosyl-(1→2)-[alpha-L-arabinopyranosyl-(1→6)]-beta- D-glucopyranoside} - Compound Card

(25R)-5beta-spirostan-3beta-ol 3-O-{beta-D-glucopyranosyl-(1→2)-[alpha-L-arabinopyranosyl-(1→6)]-beta- D-glucopyranoside}

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(25R)-5beta-spirostan-3beta-ol 3-O-{beta-D-glucopyranosyl-(1→2)-[alpha-L-arabinopyranosyl-(1→6)]-beta- D-glucopyranoside}

Family: Plantae - Liliaceae
Kingdom: Plantae
Class: Steroid

Canonical Smiles	OC[C@H]1OC(O[C@H]2C(O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@H]3C[C@H]3[C@@H]4[C@H](C)[C@]4(O3)CCC(CO4)C)C)C)O[C@@H]([C@H]([C@@H]2O)O)COC2OC[C@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	InChI=1S/C44H72O17/c1-19-7-12-44(56-16-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)57-41-38(60-40-37(53)34(50)32(48)28(15-45)58-40)35(51)33(49)29(59-41)18-55-39-36(52)31(47)26(46)17-54-39/h19-41,45-53H,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+/m0/s1
InChIKey	HHWRCNJOZBSQCB-BUSPWNDQSA-N
Formula	C₄₄H₇₂O₁₇
HBA	17
HBD	9
MW	873.04
Rotatable Bonds	8
TPSA	255.91
LogP	-0.09
Number Rings	9
Number Aromatic Rings	0
Heavy Atom Count	61
Formal Charge	0
Fraction CSP3	1.0
Exact Mass	872.48
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Asparagus africanus	Liliaceae	Plantae	983933

Showing of synonyms

Debella A, Haslinger E, et al. (1999). Steroidal saponins from Asparagus africanus.. Phytochemistry,1999,51(8),1069-1075. [View] [PubMed]

No compound-protein relationship available.

SMILES: O1CCCCC1OCC2CCC(OC3CCCCO3)C(O2)OC(CC4)CC(CC5)C4C(CC6)C5C(CC7O8)C6C7CC89CCCCO9

Level: 3

Mol. Weight: 873.04 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(CC3)CC(CC4)C3C(CC5)C4C(CC6O7)C5C6CC78CCCCO8

Level: 2

Mol. Weight: 873.04 g/mol

SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8

Level: 2

Mol. Weight: 873.04 g/mol

SMILES: O1CCCCC1OCC2CCC(CO2)OC3CCCCO3

Level: 2

Mol. Weight: 873.04 g/mol

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

Level: 1

Mol. Weight: 873.04 g/mol

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 873.04 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 873.04 g/mol

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

Level: 0

Mol. Weight: 873.04 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 873.04 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.56
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 837.89
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 110310.96

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.89
Plasma Protein Binding: 81.55
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: -0.06
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 22514467.56
Hydration Free Energy: -2.92
Log(D) at pH=7.4: 0.61
Log(P): 1.58
Log S: -2.66
Log(Vapor Pressure): -741234.57
Melting Point: 229.1
pKa Acid: -5323.85
pKa Basic: -9.3

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Beta-lactoglobulin	P02754	LACB_BOVIN	Bos taurus	3	0.7249
Beta-lactoglobulin	P02754	LACB_BOVIN	Bos taurus	3	0.7249