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Turbinatoside A

Family: Plantae - Sapindaceae
Kingdom: Plantae
Class: Saponin
- Subclass: Triterpenoid Saponin

Canonical Smiles	OCC1O[C@@H](O[C@@H]2C(O)[C@H](OC3[C@@H](OC[C@@H]([C@@H]3O)O)OC3CC[C@]4(C([C@]3(C)CO)CC[C@@]3(C4CC=C4[C@@]3(C)CC[C@@]3(C4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)OC([C@@H]2O)C)C([C@H]([C@@H]1O[C@@H]1OC[C@@H]([C@@H](C1O)O[C@@H]1OC[C@H](C([C@@H]1O)O)O)O)O)O
InChI	InChI=1S/C63H102O30/c1-25-36(70)49(91-53-44(78)41(75)48(32(20-65)87-53)90-52-45(79)47(30(69)23-83-52)89-51-42(76)37(71)28(67)21-82-51)46(80)55(85-25)92-50-38(72)29(68)22-84-56(50)88-35-11-12-59(4)33(60(35,5)24-66)10-13-62(7)34(59)9-8-26-27-18-58(2,3)14-16-63(27,17-15-61(26,62)6)57(81)93-54-43(77)40(74)39(73)31(19-64)86-54/h8,25,27-56,64-80H,9-24H2,1-7H3/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+,59+,60+,61-,62-,63+/m1/s1
InChIKey	CHXBKIYSZVMWLI-NAAHZETHSA-N
Formula	C₆₃H₁₀₂O₃₀
HBA	30
HBD	17
MW	1339.48
Rotatable Bonds	15
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	Pancovia turbinata	Sapindaceae	Plantae	—

Showing of synonyms

Moffi Biang AE, Messi LM, et al. (2021). Triterpenoid saponins and others glycosides from the stem barks of Pancovia turbinata Radlk.. Carbohydrate research,2021, 508, 108393. [View] [PubMed]

No compound-protein relationship available.

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCCC7)C7OC(OCC8)CC8OC(OC9)CCC9OC(OCC1)CC1OC1CCCCO1

Level: 6

Mol. Weight: 1339.48 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCCC7)C7OC(OCC8)CC8OC(OC9)CCC9OC1CCCCO1

Level: 5

Mol. Weight: 1339.48 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC(OCC7)CC7OC(OC8)CCC8OC(OCC9)CC9OC1CCCCO1

Level: 5

Mol. Weight: 1339.48 g/mol

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

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC(OCC7)CC7OC(OC8)CCC8OC9CCCCO9

Level: 4

Mol. Weight: 1339.48 g/mol

SMILES: C1OCCCC1OC(OCC2)CC2OC(OC3)CCC3OC(OCC4)CC4OC5CCCCO5

Level: 4

Mol. Weight: 1339.48 g/mol

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

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

Level: 3

Mol. Weight: 1339.48 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3CCC(OC3)OC4CCOCC4

Level: 3

Mol. Weight: 1339.48 g/mol

SMILES: C1OCCCC1OC(OCC2)CC2OC(OC3)CCC3OC4CCCCO4

Level: 3

Mol. Weight: 1339.48 g/mol

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

Level: 2

Mol. Weight: 1339.48 g/mol

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

Level: 2

Mol. Weight: 1339.48 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3CCCOC3

Level: 2

Mol. Weight: 1339.48 g/mol

SMILES: C1COCCC1OC(OC2)CCC2OC3CCCCO3

Level: 2

Mol. Weight: 1339.48 g/mol

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

Level: 1

Mol. Weight: 1339.48 g/mol

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

Level: 1

Mol. Weight: 1339.48 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1339.48 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1339.48 g/mol

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

Level: 0

Mol. Weight: 1339.48 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1339.48 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.05
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 323919628091909.44
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 42332477613841760

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.63
Plasma Protein Binding: 44.22
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: 1.46
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -984557448280064.8
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -402006535.79
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: -76831408089670070000
Rat (Acute): 61884.7
Rat (Chronic Oral): 164796700307.63
Fathead Minnow: 96983350814972290
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: 8641403103081060000
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -4803757790538.23
Log(P): -559214080.7
Log S: -1.89
Log(Vapor Pressure): -284556993497116770
Melting Point: -86466678931.52
pKa Acid: -2073447478120960.8
pKa Basic: -16680814360428.07

No predicted protein targets found for this compound.

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