3-O-{beta-D-glucopyranosyl-(1→2)-[alpha-L-arabinopyranosyl-(1→6)]-beta-D-glucopyranosyl} oleanolic acid - Compound Card

3-O-{beta-D-glucopyranosyl-(1→2)-[alpha-L-arabinopyranosyl-(1→6)]-beta-D-glucopyranosyl} oleanolic acid

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3-O-{beta-D-glucopyranosyl-(1→2)-[alpha-L-arabinopyranosyl-(1→6)]-beta-D-glucopyranosyl} oleanolic acid

Family: Plantae - Mimosaceae
Kingdom: Plantae
Class: Terpenoid
- Subclass: Pentacyclic Triterpenoid

Canonical Smiles	OCC1OC(OC2C(OC(C(C2O)O)COC2OCC(C(C2O)O)O)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC=C3[C@@]2(C)CC[C@@]2(C3CC(C)(C)CC2)C(=O)O)C)C)C(C(C1O)O)O
InChI	InChI=1S/C47H76O17/c1-42(2)14-16-47(41(57)58)17-15-45(6)22(23(47)18-42)8-9-28-44(5)12-11-29(43(3,4)27(44)10-13-46(28,45)7)63-40-37(64-39-36(56)33(53)31(51)25(19-48)61-39)34(54)32(52)26(62-40)21-60-38-35(55)30(50)24(49)20-59-38/h8,23-40,48-56H,9-21H2,1-7H3,(H,57,58)/t23?,24?,25?,26?,27?,28?,29-,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,44-,45+,46+,47-/m0/s1
InChIKey	NTJJBQYFTZCIAP-MBMZABSTSA-N
Formula	C₄₇H₇₆O₁₇
HBA	16
HBD	10
MW	913.11
Rotatable Bonds	9
TPSA	274.75
LogP	1.35
Number Rings	8
Number Aromatic Rings	0
Heavy Atom Count	64
Formal Charge	0
Fraction CSP3	0.94
Exact Mass	912.51
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Albizia adianthifolia	Mimosaceae	Plantae	992633

Showing of synonyms

Sonfack G, Fossi Tchinda C, et al. (2021). Saponin with antibacterial activity from the roots of Albizia adianthifolia.. Natural product research,2021, 35(17), 2831-2839. [View] [PubMed]

No compound-protein relationship available.

SMILES: O1CCCCC1OCC2CCC(OC3CCCCO3)C(O2)OC(CC4)CC(CC5)C4C(CC6)C5C(C=67)CCC8C7CCCC8

Level: 3

Mol. Weight: 913.11 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(CC3)CC(CC4)C3C(CC5)C4C(C=56)CCC7C6CCCC7

Level: 2

Mol. Weight: 913.11 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7

Level: 2

Mol. Weight: 913.11 g/mol

SMILES: O1CCCCC1OCC2CCC(CO2)OC3CCCCO3

Level: 2

Mol. Weight: 913.11 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6

Level: 1

Mol. Weight: 913.11 g/mol

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 913.11 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 913.11 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 913.11 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 913.11 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.28
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 1143.51
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 150287.28

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.94
Plasma Protein Binding: 39.07
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: 1.12
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 30674270.19
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -4.44
Log(P): 2.84
Log S: -2.75
Log(Vapor Pressure): -1009977.24
Melting Point: 261.75
pKa Acid: -7285.04
pKa Basic: -24.66

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Alpha amylase	B8CZ54	B8CZ54_HALOH	Halothermothrix orenii	3	0.7719