ANPDB

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Turbinatoside B

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]3OC(CO)[C@H]([C@@H](C3O)O)O[C@@H]3OC[C@H]([C@@H](C3O)O)O)C)C)OC([C@@H]2O)C)C([C@H]([C@@H]1O[C@@H]1OC[C@@H]([C@@H](C1O)O)O)O)O
InChI	InChI=1S/C63H102O30/c1-25-36(70)49(91-53-44(78)40(74)47(31(19-64)86-53)89-51-42(76)37(71)28(67)21-82-51)46(80)55(85-25)92-50-39(73)30(69)23-84-56(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)93-54-45(79)41(75)48(32(20-65)87-54)90-52-43(77)38(72)29(68)22-83-52/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-/m0/s1
InChIKey	VTLODGUPNLDLBP-NRQGAVCKSA-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: O1CCCCC1OC2CCC(OC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OCCC8)C8OC(OCC9)CC9OC(OC1)CCC1OC1CCCCO1

Level: 6

Mol. Weight: 1339.48 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OCCC8)C8OC(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)CC8OC(OC9)CCC9OC1CCCCO1

Level: 5

Mol. Weight: 1339.48 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OCCC8)C8OC9CCCCO9

Level: 4

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: O1CCCCC1OC2CCC(OC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8

Level: 3

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: C1OCCCC1OC(OCC2)CC2OC(OC3)CCC3OC4CCCCO4

Level: 3

Mol. Weight: 1339.48 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CCCC7

Level: 2

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): -6.35
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 5761117160603.59
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 752909339321961.8

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.62
Plasma Protein Binding: 38.71
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: 1.63
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -17510965470977.812
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -7149933.24
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: -1366494176264477700
Rat (Acute): 1028.51
Rat (Chronic Oral): 2931009610.87
Fathead Minnow: 1724905471536718.0
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: 153692699506331200
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -85437802258.26
Log(P): -9945971.25
Log S: -2.49
Log(Vapor Pressure): -5061023558170452.0
Melting Point: -1537859460.65
pKa Acid: -36877534897628.43
pKa Basic: -296678643999.68

No predicted protein targets found for this compound.

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