Mannioside A - Compound Card

Mannioside A

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Mannioside A

Structure
Zoomed Structure
  • Family: Plantae - Agavaceae
  • Kingdom: Plantae
  • Class: Saponin
    • Subclass: Steroidal Saponin
Canonical Smiles OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@]3(O)[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O
InChI InChI=1S/C39H62O13/c1-18-8-13-38(47-17-18)20(3)39(46)27(52-38)15-25-23-7-6-21-14-22(9-11-36(21,4)24(23)10-12-37(25,39)5)49-35-32(45)33(29(42)26(16-40)50-35)51-34-31(44)30(43)28(41)19(2)48-34/h6,18-20,22-35,40-46H,7-17H2,1-5H3/t18-,19+,20-,22+,23-,24+,25+,26-,27+,28+,29-,30-,31-,32-,33+,34+,35-,36+,37+,38-,39-/m1/s1
InChIKey PESPHCXEIPYBIA-ROYLHSTISA-N
Formula C39H62O13
HBA 13
HBD 7
MW 738.91
Rotatable Bonds 5
TPSA 196.99
LogP 1.5
Number Rings 8
Number Aromatic Rings 0
Heavy Atom Count 52
Formal Charge 0
Fraction CSP3 0.95
Exact Mass 738.42
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Dracaena mannii Agavaceae Plantae 1237547

Showing of synonyms

  • Tapondjou LA, Ponou KB, et al. (2008). In vivo anti-inflammatory effect of a new steroidal saponin, mannioside A, and its derivatives isolated from Dracaena mannii.. Archives of pharmacal research,2008, 31(5), 653-8. [View] [PubMed]
Pubchem: 49799046
Chebi: 66665
Nmrshiftdb2: 60050787
Metabolights: MTBLC66665

No compound-protein relationship available.

Structure

SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CC(CC6)OC(OCC7)CC7OC8CCCCO8

Level: 2

Mol. Weight: 738.91 g/mol

Structure

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

Level: 1

Mol. Weight: 738.91 g/mol

Structure

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 738.91 g/mol

Structure

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

Level: 0

Mol. Weight: 738.91 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 738.91 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.32
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
2.940
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
1136.44

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.870
Plasma Protein Binding
95.11
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
-0.060
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-26.600
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-1.780
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
7.590
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Toxic
NR-ER
Toxic
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-2063293.440
Rat (Acute)
3.710
Rat (Chronic Oral)
3.810
Fathead Minnow
2609.510
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
229396.830
Hydration Free Energy
-2.920
Log(D) at pH=7.4
3.980
Log(P)
3.0
Log S
-3.15
Log(Vapor Pressure)
-7433.04
Melting Point
234.47
pKa Acid
-16.33
pKa Basic
5.64

No predicted protein targets found for this compound.

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