ANPDB

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Parquifuroside

Family: Plantae - Solanaceae
Kingdom: Plantae
Class: Saponin
- Subclass: Steroidal Saponin

Canonical Smiles	OCC1OC(O[C@H]2CC[C@]3([C@H](C2)CCC2C3CC[C@]3([C@H]2[C@H](O)[C@H]2C3[C@H](C)[C@@](O2)(O)CC[C@H](COC2OC(CO)C(C(C2O)O)O)C)C)C)C(C(C1OC1OC(CO)C(C(C1OC1OC(CO)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)O)OC1OCC(C(C1O)O)O)O)O)O
InChI	InChI=1S/C62H104O34/c1-21(19-84-54-45(79)41(75)36(70)28(14-63)87-54)7-12-62(83)22(2)33-50(96-62)40(74)34-25-6-5-23-13-24(8-10-60(23,3)26(25)9-11-61(33,34)4)86-56-47(81)43(77)49(32(18-67)91-56)92-59-53(52(39(73)31(17-66)90-59)94-55-44(78)35(69)27(68)20-85-55)95-58-48(82)51(38(72)30(16-65)89-58)93-57-46(80)42(76)37(71)29(15-64)88-57/h21-59,63-83H,5-20H2,1-4H3/t21-,22+,23+,24+,25?,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?,57?,58?,59?,60+,61-,62-/m1/s1
InChIKey	YFWWNUMLOAERNO-RRDPXTKASA-N
Formula	C₆₂H₁₀₄O₃₄
HBA	34
HBD	21
MW	1393.48
Rotatable Bonds	21
TPSA	544.82
LogP	-8.7
Number Rings	11
Number Aromatic Rings	0
Heavy Atom Count	96
Formal Charge	0
Fraction CSP3	1.0
Exact Mass	1392.64
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Cestrum parqui	Solanaceae	Plantae	142762

Showing of synonyms

Mosad R, Ali M, et al. (2017). New cytotoxic steroidal saponins from Cestrum parqui. Phytochemistry Letters, 2017, 22, 167-173. [View]

No compound-protein relationship available.

SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC8OCCC(OC9CCCCO9)C8OC(OCC1)CC1OC1CCCCO1

Level: 6

Mol. Weight: 1393.48 g/mol

SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC8OCCC(OC9CCCCO9)C8OC1CCCCO1

Level: 5

Mol. Weight: 1393.48 g/mol

SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC(OCCC8)C8OC(OCC9)CC9OC1CCCCO1

Level: 5

Mol. Weight: 1393.48 g/mol

SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC7OCCC(OC8CCCCO8)C7OC(OCC9)CC9OC1CCCCO1

Level: 5

Mol. Weight: 1393.48 g/mol

SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC(OCCC8)C8OC9CCCCO9

Level: 4

Mol. Weight: 1393.48 g/mol

SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC(OCC8)CC8OC9CCCCO9

Level: 4

Mol. Weight: 1393.48 g/mol

SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC7OCCC(OC8CCCCO8)C7OC9CCCCO9

Level: 4

Mol. Weight: 1393.48 g/mol

SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC(OCCC7)C7OC(OCC8)CC8OC9CCCCO9

Level: 4

Mol. Weight: 1393.48 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3C(OC4CCCCO4)CCOC3OC5CCCOC5

Level: 4

Mol. Weight: 1393.48 g/mol

SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC8CCCCO8

Level: 3

Mol. Weight: 1393.48 g/mol

SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC(OCCC7)C7OC8CCCCO8

Level: 3

Mol. Weight: 1393.48 g/mol

SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC(OCC7)CC7OC8CCCCO8

Level: 3

Mol. Weight: 1393.48 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCCO3)CCOC2OC4CCCOC4

Level: 3

Mol. Weight: 1393.48 g/mol

SMILES: O1CCCCC1OC2C(COCC2)OC(OCC3)CC3OC4CCCCO4

Level: 3

Mol. Weight: 1393.48 g/mol

SMILES: C1OCCCC1OC(OCCC2)C2OC(OCC3)CC3OC4CCCCO4

Level: 3

Mol. Weight: 1393.48 g/mol

SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7

Level: 2

Mol. Weight: 1393.48 g/mol

SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC7CCCCO7

Level: 2

Mol. Weight: 1393.48 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3CCCOC3

Level: 2

Mol. Weight: 1393.48 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC3CCCOC3

Level: 2

Mol. Weight: 1393.48 g/mol

SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3

Level: 2

Mol. Weight: 1393.48 g/mol

SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(CC5)CCCC6

Level: 1

Mol. Weight: 1393.48 g/mol

SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6

Level: 1

Mol. Weight: 1393.48 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1393.48 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1393.48 g/mol

SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 1393.48 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1393.48 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: 291098913825202.8
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 38043183939164310

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.51
Plasma Protein Binding: -5.19
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: 2.23
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -884798201114556.0
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -361273677.49
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: -69046547594510050000
Rat (Acute): 55595.47
Rat (Chronic Oral): 148098825884.71
Fathead Minnow: 87156575469428750
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: 7765822009296855000
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -4317022083944.03
Log(P): -502552318.0
Log S: -1.01
Log(Vapor Pressure): -255724656489920320
Melting Point: -77705523046.44
pKa Acid: -1863357401543444.8
pKa Basic: -14990651578872.38

No predicted protein targets found for this compound.

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