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Snatzkein D

Family: Plantae - Caryophyllaceae
Kingdom: Plantae
Class: Saponin
- Subclass: Lupane Type Saponin

Canonical Smiles	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@]2([C@@H]3[C@@H](CC2)C(O)(C)C)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	InChI=1S/C48H80O19/c1-43(2)26-11-14-47(7)27(45(26,5)13-12-28(43)65-41-38(35(57)32(54)25(20-51)64-41)66-39-36(58)33(55)30(52)23(18-49)62-39)9-8-22-29-21(44(3,4)61)10-15-48(29,17-16-46(22,47)6)42(60)67-40-37(59)34(56)31(53)24(19-50)63-40/h21-41,49-59,61H,8-20H2,1-7H3/t21-,22-,23-,24-,25-,26+,27-,28+,29-,30-,31-,32-,33+,34+,35+,36-,37-,38-,39+,40+,41+,45+,46-,47-,48+/m1/s1
InChIKey	CCBYCBXQBUVXFT-GISCBTQVSA-N
Formula	C₄₈H₈₀O₁₉
HBA	19
HBD	12
MW	961.15
Rotatable Bonds	10
TPSA	315.21
LogP	-0.81
Number Rings	8
Number Aromatic Rings	0
Heavy Atom Count	67
Formal Charge	0
Fraction CSP3	0.98
Exact Mass	960.53
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Arenaria filicaulis	Caryophyllaceae	Plantae	1980995

Showing of synonyms

Elgamal MHA, Soliman HSM, et al. (1998). Two triterpene saponins from Arenaria filicaulis. Phytochemistry,1998,49(1),189-193. [View] [PubMed]

Pubchem: 102533487

Zinc: ZINC000255201699

Nmrshiftdb2: 70022915

No compound-protein relationship available.

SMILES: O1CCCCC1OC(=O)C23C(CCC2)C4C(CC3)C5C(CC4)C6C(CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8

Level: 3

Mol. Weight: 961.15 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCC2)C4C(CC3)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7

Level: 2

Mol. Weight: 961.15 g/mol

SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCC(C5)OC(OCCC6)C6OC7CCCCO7

Level: 2

Mol. Weight: 961.15 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCC2)C4C(CC3)C5C(CC4)C6C(CC5)CCCC6

Level: 1

Mol. Weight: 961.15 g/mol

SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCC(C5)OC6CCCCO6

Level: 1

Mol. Weight: 961.15 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 961.15 g/mol

SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCCC5

Level: 0

Mol. Weight: 961.15 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 961.15 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.3
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 5205.580
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 681155.21

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.630
Plasma Protein Binding: 85.72
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: Inhibitor

Excretion

Clearance: 1.240
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Toxic
Bioconcentration Factor: -15836.220
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -0.160
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: -1236261249.950
Rat (Acute): 4.380
Rat (Chronic Oral): 4.850
Fathead Minnow: 1560522.610
Respiratory Disease: Toxic
Skin Sensitisation: Safe
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Toxic
SR-p53: Safe

General Properties

Boiling Point: 139040993.740
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -59.510
Log(P): 0.62
Log S: -2.79
Log(Vapor Pressure): -4578362.33
Melting Point: 287.81
pKa Acid: -33268.99
pKa Basic: -243.14

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	0.8973
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.8973
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7552
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7552

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