Ilwensisaponin B - Compound Card

Ilwensisaponin B

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Ilwensisaponin B

Family: Plantae - Plantaginaceae
Kingdom: Plantae
Class: Saponin
- Subclass: Saponin Glycoside

Canonical Smiles	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=CC3=C4CC(C)(C)CC[C@@]4(CC[C@@]23C)CO)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	InChI=1S/C54H88O21/c1-24-33(59)36(62)39(65)45(68-24)73-42-29(21-56)71-47(41(67)38(42)64)74-43-34(60)25(2)69-48(44(43)75-46-40(66)37(63)35(61)28(20-55)70-46)72-32-12-13-50(5)30(51(32,6)22-57)11-14-53(8)31(50)10-9-26-27-19-49(3,4)15-17-54(27,23-58)18-16-52(26,53)7/h9-10,24-25,28-48,55-67H,11-23H2,1-8H3/t24-,25+,28+,29+,30+,31+,32-,33-,34-,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45-,46-,47-,48-,50-,51-,52+,53+,54+/m0/s1
InChIKey	QUZUQSXPOSEUDF-RULZVMBASA-N
Formula	C₅₄H₈₈O₂₁
HBA	21
HBD	13
MW	1073.28
Rotatable Bonds	12
TPSA	336.83
LogP	-0.61
Number Rings	9
Number Aromatic Rings	0
Heavy Atom Count	75
Formal Charge	0
Fraction CSP3	0.93
Exact Mass	1072.58
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Verbascum atlanticum	Plantaginaceae	Plantae	39257

Showing of synonyms

Khentoul H, Bensouici C, et al. (2020). Chemical constituents and HRESI-MS analysis of an Algerian endemic plant - Verbascum atlanticum batt. - extracts and their antioxidant activity. Natural product research, 2020, 34(20), 3008-3012. [View] [PubMed]

Pubchem: 101615133

Nmrshiftdb2: 70101803

No compound-protein relationship available.

SMILES: C1CCCC(C1=C23)CCC3C4C(C=C2)C5C(CC4)CC(CC5)OC6OCCC(C6OC7CCCCO7)OC(OC8)CCC8OC9CCCCO9

Level: 4

Mol. Weight: 1073.28 g/mol

SMILES: C1CCCC(C1=C23)CCC3C4C(C=C2)C5C(CC4)CC(CC5)OC6OCCC(OC7CCCCO7)C6OC8CCCCO8

Level: 3

Mol. Weight: 1073.28 g/mol

SMILES: C1CCCC(C1=C23)CCC3C4C(C=C2)C5C(CC4)CC(CC5)OC(OCC6)CC6OC(OC7)CCC7OC8CCCCO8

Level: 3

Mol. Weight: 1073.28 g/mol

SMILES: O1CCCCC1OC(COCC2)C2OC(OC3)CCC3OC4CCCCO4

Level: 3

Mol. Weight: 1073.28 g/mol

SMILES: C1CCCC(C1=C23)CCC3C4C(C=C2)C5C(CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7

Level: 2

Mol. Weight: 1073.28 g/mol

SMILES: C1CCCC(C1=C23)CCC3C4C(C=C2)C5C(CC4)CC(CC5)OC(OCC6)CC6OC7CCCCO7

Level: 2

Mol. Weight: 1073.28 g/mol

SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3

Level: 2

Mol. Weight: 1073.28 g/mol

SMILES: C1COCCC1OC(OC2)CCC2OC3CCCCO3

Level: 2

Mol. Weight: 1073.28 g/mol

SMILES: C1CCCC(C1=C23)CCC3C4C(C=C2)C5C(CC4)CC(CC5)OC6CCCCO6

Level: 1

Mol. Weight: 1073.28 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1073.28 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1073.28 g/mol

SMILES: C1CCCC(C1=C23)CCC3C4C(C=C2)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 1073.28 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1073.28 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.48
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 257681.800
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 33676907.0

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.810
Plasma Protein Binding: 77.95
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: 1.330
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 6874522491.730
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -3806.970
Log(P): 1.16
Log S: -2.74
Log(Vapor Pressure): -226374371.57
Melting Point: 206.82
pKa Acid: -1649394.09
pKa Basic: -13250.42

No predicted protein targets found for this compound.