ANPDB

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Paniculatosoid A

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

Canonical Smiles	OCC1OC(OC[C@]2(C)[C@H](CC[C@]3(C2CC[C@@]2(C3CC=C3[C@@]2(C)CC[C@@]2(C3CC(CC2)(C)C)C(=O)OC2OC(COC3OC(C)C(C(C3O)O)O)C(C(C2O)O)O)C)C)OC2OCC(C(C2O)OC2OC(C)C(C(C2O)OC2OCC(C(C2O)O)O)O)O)C(C(C1O)O)O
InChI	InChI=1S/C64H104O30/c1-25-36(68)41(73)45(77)52(87-25)85-23-32-40(72)43(75)47(79)56(90-32)94-58(82)64-17-15-59(3,4)19-28(64)27-9-10-34-60(5)13-12-35(61(6,33(60)11-14-63(34,8)62(27,7)16-18-64)24-86-54-46(78)42(74)39(71)31(20-65)89-54)91-55-48(80)50(30(67)22-84-55)92-57-49(81)51(37(69)26(2)88-57)93-53-44(76)38(70)29(66)21-83-53/h9,25-26,28-57,65-81H,10-24H2,1-8H3/t25?,26?,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?,60-,61-,62+,63+,64-/m0/s1
InChIKey	FPHKLCMNQLFJJN-WKNLBZLOSA-N
Formula	C₆₄H₁₀₄O₃₀
HBA	30
HBD	17
MW	1353.51
Rotatable Bonds	15
TPSA	471.74
LogP	-4.08
Number Rings	11
Number Aromatic Rings	0
Heavy Atom Count	94
Formal Charge	0
Fraction CSP3	0.95
Exact Mass	1352.66
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Koelreuteria paniculata	Sapindaceae	Plantae	43168

Showing of synonyms

Mostafa A.E, El-Hela A.A, et al. (2016). New triterpenoidal saponins from Koelreuteria paniculata. Phytochemistry letters, 2016, 17, 213-218. [View] [PubMed]

No compound-protein relationship available.

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)C(COC8CCCCO8)C(CC7)OC(OCC9)CC9OC(OCC1)CC1OC1CCCCO1

Level: 6

Mol. Weight: 1353.51 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)C(COC8CCCCO8)C(CC7)OC(OCC9)CC9OC1CCCCO1

Level: 5

Mol. Weight: 1353.51 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OCC8)CC8OC(OCC9)CC9OC1CCCCO1

Level: 5

Mol. Weight: 1353.51 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)C(COC7CCCCO7)C(CC6)OC(OCC8)CC8OC(OCC9)CC9OC1CCCCO1

Level: 5

Mol. Weight: 1353.51 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)C(COC8CCCCO8)C(CC7)OC9CCCCO9

Level: 4

Mol. Weight: 1353.51 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OCC8)CC8OC9CCCCO9

Level: 4

Mol. Weight: 1353.51 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)C(COC7CCCCO7)C(CC6)OC(OCC8)CC8OC9CCCCO9

Level: 4

Mol. Weight: 1353.51 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCC7)CC7OC(OCC8)CC8OC9CCCCO9

Level: 4

Mol. Weight: 1353.51 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)C(COC6CCCCO6)C(CC5)OC(OCC7)CC7OC(OCC8)CC8OC9CCCCO9

Level: 4

Mol. Weight: 1353.51 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)C(CCC7)COC8CCCCO8

Level: 3

Mol. Weight: 1353.51 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8

Level: 3

Mol. Weight: 1353.51 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)C(COC7CCCCO7)C(CC6)OC8CCCCO8

Level: 3

Mol. Weight: 1353.51 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCC7)CC7OC8CCCCO8

Level: 3

Mol. Weight: 1353.51 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC(CC3)C(COC4CCCCO4)C(CC5)C3C(CC6)C5C(C=67)CCC8C7CCCC8

Level: 3

Mol. Weight: 1353.51 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC6)CC6OC(OCC7)CC7OC8CCCCO8

Level: 3

Mol. Weight: 1353.51 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)C(CCC6)COC7CCCCO7

Level: 2

Mol. Weight: 1353.51 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(O6)CCCC6COC7CCCCO7

Level: 2

Mol. Weight: 1353.51 g/mol

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

Level: 2

Mol. Weight: 1353.51 g/mol

SMILES: O1CCCCC1OCC(C(CC2)OC3CCCCO3)C(CC4)C2C(CC5)C4C(C=56)CCC7C6CCCC7

Level: 2

Mol. Weight: 1353.51 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC6)CC6OC7CCCCO7

Level: 2

Mol. Weight: 1353.51 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3CCOCC3

Level: 2

Mol. Weight: 1353.51 g/mol

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

Level: 1

Mol. Weight: 1353.51 g/mol

SMILES: O1CCCCC1OCC(CCC2)C(CC3)C2C(CC4)C3C(C=45)CCC6C5CCCC6

Level: 1

Mol. Weight: 1353.51 g/mol

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

Level: 1

Mol. Weight: 1353.51 g/mol

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 1353.51 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1353.51 g/mol

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

Level: 0

Mol. Weight: 1353.51 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1353.51 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.04
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 285971933339704.25
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 37373191977509096

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.6
Plasma Protein Binding: 2.16
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: Non-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: 1.78
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -869215832189014.2
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -354911060.5
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: -67830545809124336000
Rat (Acute): 54624.79
Rat (Chronic Oral): 145490581019.15
Fathead Minnow: 85621658180963860
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: 7629055814145057000
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -4240993868974.21
Log(P): -493701737.41
Log S: -3.09
Log(Vapor Pressure): -251220911623449600
Melting Point: -76337032676.79
pKa Acid: -1830540932477304.0
pKa Basic: -14726644332501.75

No predicted protein targets found for this compound.

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