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Snatzkein F

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

Canonical Smiles	OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H]([C@@]4(C)C=O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1OC(=O)C)O[C@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
InChI	InChI=1S/C54H84O22/c1-24-40(73-44-37(64)34(61)28(58)21-68-44)36(63)39(66)46(70-24)75-43-42(74-45-38(65)35(62)29(59)22-69-45)41(71-25(2)57)30(20-55)72-47(43)76-48(67)54-17-15-49(3,4)19-27(54)26-9-10-32-50(5)13-12-33(60)51(6,23-56)31(50)11-14-53(32,8)52(26,7)16-18-54/h9,23-24,27-47,55,58-66H,10-22H2,1-8H3/t24-,27-,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42-,43+,44-,45+,46-,47-,50-,51-,52+,53+,54-/m0/s1
InChIKey	BZOVSAADPPEPAN-KTDVIDBKSA-N
Formula	C₅₄H₈₄O₂₂
HBA	22
HBD	10
MW	1085.24
Rotatable Bonds	11
TPSA	336.58
LogP	0.02
Number Rings	9
Number Aromatic Rings	0
Heavy Atom Count	76
Formal Charge	0
Fraction CSP3	0.91
Exact Mass	1084.55
Number of Lipinski Rule Violations	3

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

Showing of synonyms

Soliman HSM, Elgamal MHA, et al. (1999). A new gypsogenin saponin from Arenaria filicaulis. Journal of Natural Products,1999,62(6),885-888. [View] [PubMed]

Pubchem: 100973297

Nmrshiftdb2: 60049079

No compound-protein relationship available.

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC6OCCC(OC7CCCCO7)C6OC(OC8)CCC8OC9CCCCO9

Level: 4

Mol. Weight: 1085.24 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC6OCCC(OC7CCCCO7)C6OC8CCCCO8

Level: 3

Mol. Weight: 1085.24 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(OCCC6)C6OC(OC7)CCC7OC8CCCCO8

Level: 3

Mol. Weight: 1085.24 g/mol

SMILES: O1CCCCC1OC2C(COCC2)OC(OC3)CCC3OC4CCCCO4

Level: 3

Mol. Weight: 1085.24 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CCCC7

Level: 2

Mol. Weight: 1085.24 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CCCC7

Level: 2

Mol. Weight: 1085.24 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3

Level: 2

Mol. Weight: 1085.24 g/mol

SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3

Level: 2

Mol. Weight: 1085.24 g/mol

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

Level: 1

Mol. Weight: 1085.24 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1085.24 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1085.24 g/mol

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

Level: 0

Mol. Weight: 1085.24 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1085.24 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.09
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 434799.700
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 56824032.06

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.570
Plasma Protein Binding: 78.44
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: Inhibitor
OATP1B3: Inhibitor

Excretion

Clearance: 2.030
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -1321593.070
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -1.160
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: Toxic
NR-PPAR-gamma: Safe
NR-TR: Safe
T. Pyriformis: -103132885377.070
Rat (Acute): 4.000
Rat (Chronic Oral): 222.000
Fathead Minnow: 130183430.630
Respiratory Disease: Toxic
Skin Sensitisation: Safe
SR-ARE: Safe
SR-ATAD5: Toxic
SR-HSE: Safe
SR-MMP: Toxic
SR-p53: Safe

General Properties

Boiling Point: 11599585424.710
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -6435.930
Log(P): 0.93
Log S: -3.75
Log(Vapor Pressure): -381968312.67
Melting Point: 271.62
pKa Acid: -2783152.34
pKa Basic: -22377.77

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.7401
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.7401

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