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Cesdiurin III

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

Canonical Smiles	OC[C@H]1O[C@@H](O[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4[C@H](O)[C@H]3[C@@H]2[C@@H]([C@@](O3)(OC)CCC(CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	InChI=1S/C46H76O21/c1-18(17-61-41-36(57)33(54)30(51)25(14-47)63-41)8-11-46(60-5)19(2)28-40(67-46)32(53)29-21-7-6-20-12-24(23(50)13-45(20,4)22(21)9-10-44(28,29)3)62-42-38(59)35(56)39(27(16-49)65-42)66-43-37(58)34(55)31(52)26(15-48)64-43/h6,18-19,21-43,47-59H,7-17H2,1-5H3/t18?,19-,21+,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+/m0/s1
InChIKey	QMNINOGDSJIPEQ-XYQITEELSA-N
Formula	C₄₆H₇₆O₂₁
HBA	21
HBD	13
MW	965.09
Rotatable Bonds	14
TPSA	336.83
LogP	-3.26
Number Rings	8
Number Aromatic Rings	0
Heavy Atom Count	67
Formal Charge	0
Fraction CSP3	0.96
Exact Mass	964.49
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Cestrum diurnum	Solanaceae	Plantae	693370

Showing of synonyms

Fouad MA, Mohamed KM, et al. (2008). Cesdiurins I-III, steroidal saponins from Cestrum diurnum L.. Journal of Natural Medicines,2008,62(2),168-173. [View] [PubMed]

Pubchem: 101851850

Nmrshiftdb2: 70106814

No compound-protein relationship available.

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

Level: 3

Mol. Weight: 965.09 g/mol

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

Level: 2

Mol. Weight: 965.09 g/mol

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

Level: 2

Mol. Weight: 965.09 g/mol

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

Level: 1

Mol. Weight: 965.09 g/mol

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

Level: 1

Mol. Weight: 965.09 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 965.09 g/mol

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

Level: 0

Mol. Weight: 965.09 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 965.09 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.62
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 8380.560
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 1096121.28

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.670
Plasma Protein Binding: 72.04
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: 1.630
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -25485.680
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -0.770
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: -1989406076.600
Rat (Acute): 3.930
Rat (Chronic Oral): 5.700
Fathead Minnow: 2511207.430
Respiratory Disease: Safe
Skin Sensitisation: Safe
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 223748707.440
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -110.460
Log(P): -0.93
Log S: -1.99
Log(Vapor Pressure): -7367738.91
Melting Point: 251.56
pKa Acid: -53593.93
pKa Basic: -414.35

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.8081
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.8081
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7530
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7530
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7247
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7247

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