Senegaloside D - Compound Card

Senegaloside D

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Senegaloside D

Structure
Zoomed Structure
  • Family: Plantae - Mimosaceae
  • Kingdom: Plantae
  • Class: Saponin
    • Subclass: Triterpene Saponin
Canonical Smiles OCC1OC(O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC=C3[C@@]2(C)CC[C@@]2(C3CC(C)(C)[C@H](C2)O)C(=O)OC2OC(C)C(C(C2O)O)O)C)C)C(C(C1OC1OCC(C(C1O)O)O)O)OC1OCC(C(C1O)OC1OC(CO)C(C(C1O)O)O)OC1OCC(C(C1O)O)O
InChI InChI=1S/C63H102O30/c1-24-36(69)40(73)44(77)54(85-24)93-57(81)63-16-15-61(7)25(26(63)17-58(2,3)34(68)18-63)9-10-33-60(6)13-12-35(59(4,5)32(60)11-14-62(33,61)8)89-56-50(46(79)48(30(20-65)87-56)90-52-43(76)38(71)28(67)22-83-52)92-53-47(80)49(91-55-45(78)41(74)39(72)29(19-64)86-55)31(23-84-53)88-51-42(75)37(70)27(66)21-82-51/h9,24,26-56,64-80H,10-23H2,1-8H3/t24?,26?,27?,28?,29?,30?,31?,32?,33?,34-,35-,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,60-,61+,62+,63+/m0/s1
InChIKey OUKPBEHOEYIWPU-JAZQPQLNSA-N
Formula C63H102O30
HBA 30
HBD 17
MW 1339.48
Rotatable Bonds 14
TPSA 471.74
LogP -4.47
Number Rings 11
Number Aromatic Rings 0
Heavy Atom Count 93
Formal Charge 0
Fraction CSP3 0.95
Exact Mass 1338.65
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Acacia senegal Mimosaceae Plantae 138043

Showing of synonyms

  • Tchoukoua A, Douanla MH, et al. (2021). Triterpene saponins from the roots of Acacia senegal (L.) Willd.. Fitoterapia,2021, 151, 104859. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCC(C7)OC8CCCCO8)C7OC(C9)OCC(OC1CCCCO1)C9OC1CCCCO1

Level: 6

Mol. Weight: 1339.48 g/mol

Structure

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCCC7)C7OC(C8)OCC(OC9CCCCO9)C8OC1CCCCO1

Level: 5

Mol. Weight: 1339.48 g/mol

Structure

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCC(C7)OC8CCCCO8)C7OC(OCC9)CC9OC1CCCCO1

Level: 5

Mol. Weight: 1339.48 g/mol

Structure

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCC(C7)OC8CCCCO8)C7OC(OC9)CCC9OC1CCCCO1

Level: 5

Mol. Weight: 1339.48 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC(C6)OC7CCCCO7)C6OC(C8)OCC(OC9CCCCO9)C8OC1CCCCO1

Level: 5

Mol. Weight: 1339.48 g/mol

Structure

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCCC7)C7OC(OCC8)CC8OC9CCCCO9

Level: 4

Mol. Weight: 1339.48 g/mol

Structure

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCCC7)C7OC(OC8)CCC8OC9CCCCO9

Level: 4

Mol. Weight: 1339.48 g/mol

Structure

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(C7OC8CCCCO8)OCC(C7)OC9CCCCO9

Level: 4

Mol. Weight: 1339.48 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC(C7)OCC(OC8CCCCO8)C7OC9CCCCO9

Level: 4

Mol. Weight: 1339.48 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC(C6)OC7CCCCO7)C6OC(OCC8)CC8OC9CCCCO9

Level: 4

Mol. Weight: 1339.48 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC(C6)OC7CCCCO7)C6OC(OC8)CCC8OC9CCCCO9

Level: 4

Mol. Weight: 1339.48 g/mol

Structure

SMILES: O1CCCCC1OC2C(OC3CCCCO3)COC(C2)OC4CC(COC4)OC5CCCCO5

Level: 4

Mol. Weight: 1339.48 g/mol

Structure

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8

Level: 3

Mol. Weight: 1339.48 g/mol

Structure

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC8CCCCO8

Level: 3

Mol. Weight: 1339.48 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC(OCC7)CC7OC8CCCCO8

Level: 3

Mol. Weight: 1339.48 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC(OC7)CCC7OC8CCCCO8

Level: 3

Mol. Weight: 1339.48 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(C6OC7CCCCO7)OCC(C6)OC8CCCCO8

Level: 3

Mol. Weight: 1339.48 g/mol

Structure

SMILES: O1CCCCC1OC2CC(OCC2)OC3CC(COC3)OC4CCCCO4

Level: 3

Mol. Weight: 1339.48 g/mol

Structure

SMILES: O1CCCCC1OC2C(OC3CCCCO3)COC(C2)OC4CCCOC4

Level: 3

Mol. Weight: 1339.48 g/mol

Structure

SMILES: O1CCCCC1OC(COC2)CC2OC(OC3)CCC3OC4CCCCO4

Level: 3

Mol. Weight: 1339.48 g/mol

Structure

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7

Level: 2

Mol. Weight: 1339.48 g/mol

Structure

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

Level: 2

Mol. Weight: 1339.48 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC7CCCCO7

Level: 2

Mol. Weight: 1339.48 g/mol

Structure

SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3

Level: 2

Mol. Weight: 1339.48 g/mol

Structure

SMILES: O1CCCCC1OC2CC(OCC2)OC3CCCOC3

Level: 2

Mol. Weight: 1339.48 g/mol

Structure

SMILES: O1CCCCC1OC2CC(COC2)OC3CCCCO3

Level: 2

Mol. Weight: 1339.48 g/mol

Structure

SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3

Level: 2

Mol. Weight: 1339.48 g/mol

Structure

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6

Level: 1

Mol. Weight: 1339.48 g/mol

Structure

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

Level: 1

Mol. Weight: 1339.48 g/mol

Structure

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1339.48 g/mol

Structure

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1339.48 g/mol

Structure

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

Level: 0

Mol. Weight: 1339.48 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1339.48 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.03
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
78289752630291.5
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
10231548972846162

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.6
Plasma Protein Binding
0.15
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
1.8
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Toxic
Bee
Safe
Bioconcentration Factor
-237962626846190.4
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-97162971.62
Liver Injury II
Safe
hERG Blockers
Toxic
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
-18569767946567475000
Rat (Acute)
14893.32
Rat (Chronic Oral)
39830522339.2
Fathead Minnow
23440386023266176
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
2088584275763934700
Hydration Free Energy
-2.92
Log(D) at pH=7.4
-1161044352179.39
Log(P)
-135159261.47
Log S
-1.99
Log(Vapor Pressure)
-68776009939929040
Melting Point
-20898558248.39
pKa Acid
-501141930979376.0
pKa Basic
-4031670146336.46

No predicted protein targets found for this compound.

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