Ilwensisaponin C - Compound Card

Ilwensisaponin C

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Ilwensisaponin C

Structure
Zoomed Structure
  • Family: Plantae - Plantaginaceae
  • Kingdom: Plantae
  • Class: Saponin
    • Subclass: Saponin Glycoside
Canonical Smiles OCC1OC(OC2C(OC(C(C2OC2OC(CO)C(C(C2O)O)OC2OC(C)C(C(C2O)O)O)O)C)OC2CCC3(C(C2(C)CO)CCC2(C3C(OC)C=C3C2(C)CCC2(C3CC(C)(C)CC2)CO)C)C)C(C(C1O)O)O
InChI InChI=1S/C55H92O22/c1-24-33(60)36(63)39(66)46(70-24)75-42-30(21-57)73-48(41(68)38(42)65)76-43-34(61)25(2)71-49(44(43)77-47-40(67)37(64)35(62)29(20-56)72-47)74-32-11-12-51(5)31(52(32,6)22-58)10-13-54(8)45(51)28(69-9)18-26-27-19-50(3,4)14-16-55(27,23-59)17-15-53(26,54)7/h18,24-25,27-49,56-68H,10-17,19-23H2,1-9H3
InChIKey FOSCLSOVGLTOKV-UHFFFAOYSA-N
Formula C55H92O22
HBA 22
HBD 13
MW 1105.32
Rotatable Bonds 13
TPSA 346.06
LogP -0.91
Number Rings 9
Number Aromatic Rings 0
Heavy Atom Count 77
Formal Charge 0
Fraction CSP3 0.96
Exact Mass 1104.61
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]

No compound-protein relationship available.

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6OCCC(C6OC7CCCCO7)OC(OC8)CCC8OC9CCCCO9

Level: 4

Mol. Weight: 1105.32 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6OCCC(OC7CCCCO7)C6OC8CCCCO8

Level: 3

Mol. Weight: 1105.32 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC6)CC6OC(OC7)CCC7OC8CCCCO8

Level: 3

Mol. Weight: 1105.32 g/mol

Structure

SMILES: O1CCCCC1OC(COCC2)C2OC(OC3)CCC3OC4CCCCO4

Level: 3

Mol. Weight: 1105.32 g/mol

Structure

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

Level: 2

Mol. Weight: 1105.32 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC6)CC6OC7CCCCO7

Level: 2

Mol. Weight: 1105.32 g/mol

Structure

SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3

Level: 2

Mol. Weight: 1105.32 g/mol

Structure

SMILES: C1COCCC1OC(OC2)CCC2OC3CCCCO3

Level: 2

Mol. Weight: 1105.32 g/mol

Structure

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

Level: 1

Mol. Weight: 1105.32 g/mol

Structure

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1105.32 g/mol

Structure

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1105.32 g/mol

Structure

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

Level: 0

Mol. Weight: 1105.32 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1105.32 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.51
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
635370.77
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
83036430.06

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.72
Plasma Protein Binding
-7.77
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
1.83
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Toxic
Bee
Safe
Bioconcentration Factor
-1931232.49
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-1.96
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.05
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-150707111145.77
Rat (Acute)
3.92
Rat (Chronic Oral)
323.37
Fathead Minnow
190235720.91
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
16950367834.48
Hydration Free Energy
-2.92
Log(D) at pH=7.4
-9414.69
Log(P)
0.33
Log S
-2.46
Log(Vapor Pressure)
-558166922.73
Melting Point
193.94
pKa Acid
-4067032.2
pKa Basic
-32709.78

No predicted protein targets found for this compound.

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