Albidoside G - Compound Card

Albidoside G

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Albidoside G

Structure
Zoomed Structure
  • Family: Plantae - Mimosaceae
  • Kingdom: Plantae
  • Class: Saponin
    • Subclass: Triterpenoid Saponin
Canonical Smiles OC[C@H]1OC([C@H]([C@@H]1OC1O[C@@H]([C@H]([C@@H]1O)O)CO)O)OCC1OC(O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC=C3[C@@]2(C)C[C@H]([C@@]2(C3CC(C)(C)CC2)C(=O)OC2OCC(C(C2OC2OC(C)C(C(C2O)OC2OC(CO)C(C(C2O)O)O)OC2OCC(C(C2O)O)O)O)O)O)C)C)C(C(C1O)O)OC(=O)N
InChI InChI=1S/C69H111NO35/c1-25-50(100-55-45(84)38(77)28(74)22-91-55)52(102-58-47(86)43(82)40(79)30(19-71)95-58)49(88)59(94-25)103-53-39(78)29(75)23-92-60(53)105-62(89)69-16-15-64(2,3)17-27(69)26-9-10-35-66(6)13-12-37(65(4,5)34(66)11-14-67(35,7)68(26,8)18-36(69)76)99-61-54(104-63(70)90)44(83)42(81)33(98-61)24-93-56-48(87)51(32(21-73)97-56)101-57-46(85)41(80)31(20-72)96-57/h9,25,27-61,71-88H,10-24H2,1-8H3,(H2,70,90)/t25?,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?,57?,58?,59?,60?,61?,66+,67-,68-,69-/m1/s1
InChIKey KWKBFOLQZKBPNS-LKEBVDSQSA-N
Formula C69H111NO35
HBA 35
HBD 19
MW 1514.62
Rotatable Bonds 19
TPSA 562.75
LogP -5.9
Number Rings 12
Number Aromatic Rings 0
Heavy Atom Count 105
Formal Charge 0
Fraction CSP3 0.94
Exact Mass 1513.69
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Acacia albida Mimosaceae Plantae 138055

Showing of synonyms

  • Tchoukoua A, Tabopda TK, et al. (2017). Triterpene saponins from the roots of Acacia albida Del. (Mimosaceae).. Phytochemistry,2017, 136, 31-38. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: O1CCCCC1OC2C(OC3CCCCO3)COC(C2)OC4C(OCCC4)OC(=O)C56C(CCCC6)C=7C(CC5)C8C(CC7)C9C(CC8)CC(CC9)OC(O1)CCCC1COC(OC1)CC1OC1CCCO1

Level: 7

Mol. Weight: 1514.62 g/mol

Structure

SMILES: O1CCCCC1OC2C(OC3CCCCO3)COC(C2)OC4C(OCCC4)OC(=O)C56C(CCCC6)C=7C(CC5)C8C(CC7)C9C(CC8)CC(CC9)OC(O1)CCCC1COC1CCCO1

Level: 6

Mol. Weight: 1514.62 g/mol

Structure

SMILES: O1CCCCC1OC2CCC(OC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(O9)CCCC9COC(OC1)CC1OC1CCCO1

Level: 6

Mol. Weight: 1514.62 g/mol

Structure

SMILES: O1CCCCC1OC2CC(OCC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(O9)CCCC9COC(OC1)CC1OC1CCCO1

Level: 6

Mol. Weight: 1514.62 g/mol

Structure

SMILES: O1CCCCC1OC2CCC(OC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(O9)CCCC9COC1CCCO1

Level: 5

Mol. Weight: 1514.62 g/mol

Structure

SMILES: O1CCCCC1OC2CC(OCC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(O9)CCCC9COC1CCCO1

Level: 5

Mol. Weight: 1514.62 g/mol

Structure

SMILES: O1CCCCC1OC2C(OC3CCCCO3)COC(C2)OC4C(OCCC4)OC(=O)C56C(CCCC6)C=7C(CC5)C8C(CC7)C9C(CC8)CC(CC9)OC1CCCCO1

Level: 5

Mol. Weight: 1514.62 g/mol

Structure

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(O8)CCCC8COC(OC9)CC9OC1CCCO1

Level: 5

Mol. Weight: 1514.62 g/mol

Structure

SMILES: O1CCCCC1OC2CCC(OC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC9CCCCO9

Level: 4

Mol. Weight: 1514.62 g/mol

Structure

SMILES: O1CCCCC1OC2CC(OCC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC9CCCCO9

Level: 4

Mol. Weight: 1514.62 g/mol

Structure

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(O8)CCCC8COC9CCCO9

Level: 4

Mol. Weight: 1514.62 g/mol

Structure

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(OCCC6)C6OC(C7)OCC(OC8CCCCO8)C7OC9CCCCO9

Level: 4

Mol. Weight: 1514.62 g/mol

Structure

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(O7)CCCC7COC(OC8)CC8OC9CCCO9

Level: 4

Mol. Weight: 1514.62 g/mol

Structure

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8

Level: 3

Mol. Weight: 1514.62 g/mol

Structure

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(O7)CCCC7COC8CCCO8

Level: 3

Mol. Weight: 1514.62 g/mol

Structure

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(OCCC6)C6OC(OCC7)CC7OC8CCCCO8

Level: 3

Mol. Weight: 1514.62 g/mol

Structure

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(OCCC6)C6OC(OC7)CCC7OC8CCCCO8

Level: 3

Mol. Weight: 1514.62 g/mol

Structure

SMILES: O1CCCC1OC2CC(OC2)OCC3CCCC(O3)OC(CC4)CC(CC5)C4C(CC6)C5C(C=67)CCC8C7CCCC8

Level: 3

Mol. Weight: 1514.62 g/mol

Structure

SMILES: O1CCCCC1OC2C(OC3CCCCO3)COC(C2)OC4CCCOC4

Level: 3

Mol. Weight: 1514.62 g/mol

Structure

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CCCC7

Level: 2

Mol. Weight: 1514.62 g/mol

Structure

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

Level: 2

Mol. Weight: 1514.62 g/mol

Structure

SMILES: O1CCCC1OCC2CCCC(O2)OC(CC3)CC(CC4)C3C(CC5)C4C(C=56)CCC7C6CCCC7

Level: 2

Mol. Weight: 1514.62 g/mol

Structure

SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3

Level: 2

Mol. Weight: 1514.62 g/mol

Structure

SMILES: O1CCCCC1OC2CC(OCC2)OC3CCCOC3

Level: 2

Mol. Weight: 1514.62 g/mol

Structure

SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3

Level: 2

Mol. Weight: 1514.62 g/mol

Structure

SMILES: O1CCCCC1COC(OC2)CC2OC3CCCO3

Level: 2

Mol. Weight: 1514.62 g/mol

Structure

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

Level: 1

Mol. Weight: 1514.62 g/mol

Structure

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

Level: 1

Mol. Weight: 1514.62 g/mol

Structure

SMILES: O1CCCCC1COC2CCCO2

Level: 1

Mol. Weight: 1514.62 g/mol

Structure

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1514.62 g/mol

Structure

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1514.62 g/mol

Structure

SMILES: C1OCCC1OC2CCCO2

Level: 1

Mol. Weight: 1514.62 g/mol

Structure

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

Level: 0

Mol. Weight: 1514.62 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1514.62 g/mol

Structure

SMILES: C1CCOC1

Level: 0

Mol. Weight: 1514.62 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.04
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
87775991828849377280.000
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
11471298505505760000000

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.520
Plasma Protein Binding
7.7
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
1.700
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Toxic
Bee
Safe
Bioconcentration Factor
-266796428445417897984.000
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-108936139759266.422
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
4.050
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
-20819855115253897494528000.000
Rat (Acute)
16790352710.680
Rat (Chronic Oral)
44656764987056336.000
Fathead Minnow
26280663285757466640384.000
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
2341656325772253954310144.000
Hydration Free Energy
-2.920
Log(D) at pH=7.4
-1301727203528085504.000
Log(P)
-151536421582113.0
Log S
-2.45
Log(Vapor Pressure)
-77109578969227470000000
Melting Point
-23430832601927484
pKa Acid
-561865022554963250000
pKa Basic
-4520184403009622500

No predicted protein targets found for this compound.

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