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Pseudoginsenoside RT1

Family: Plantae - Chenopodiaceae
Kingdom: Plantae
Class: Terpenoid
- Subclass: Triterpene Glycoside

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](C4(C)C)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O[C@H]4OC[C@H]([C@@H]([C@H]4O)O)O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-34(56)30(52)29(51)24(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-36(32(54)31(53)35(63-40)37(57)58)64-38-33(55)28(50)23(49)20-60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,38+,39-,40+,44-,45+,46+,47-/m0/s1
InChIKey	YTPBUIWNJRGZFW-PHOTXNDESA-N
Formula	C₄₇H₇₄O₁₈
HBA	17
HBD	10
MW	927.09
Rotatable Bonds	8
TPSA	291.82
LogP	0.87
Number Rings	8
Number Aromatic Rings	0
Heavy Atom Count	65
Formal Charge	0
Fraction CSP3	0.91
Exact Mass	926.49
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Salsola imbricata	Chenopodiaceae	Plantae	1194693

Showing of synonyms

Hamed AI, Masullo M, et al. (2011). Triterpene saponins from Salsola imbricata. Phytochemistry Letters,2011,4(3),353-356. [View]

Pubchem: 52942904

Zinc: ZINC000253961451

Nmrshiftdb2: 60064580

Chembl: CHEMBL1288834

No compound-protein relationship available.

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8

Level: 3

Mol. Weight: 927.09 g/mol

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

Level: 2

Mol. Weight: 927.09 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7

Level: 2

Mol. Weight: 927.09 g/mol

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

Level: 1

Mol. Weight: 927.09 g/mol

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

Level: 1

Mol. Weight: 927.09 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 927.09 g/mol

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

Level: 0

Mol. Weight: 927.09 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 927.09 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.12
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 1679.480
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 220342.85

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.930
Plasma Protein Binding: 94.81
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: 0.880
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Toxic
Bioconcentration Factor: -5120.130
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -0.310
Liver Injury II: Safe
hERG Blockers: Safe
Daphnia Maga: 4.060
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: -399910787.350
Rat (Acute): 3.180
Rat (Chronic Oral): 4.950
Fathead Minnow: 504808.640
Respiratory Disease: Safe
Skin Sensitisation: Toxic
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Toxic
SR-p53: Safe

General Properties

Boiling Point: 44974471.760
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -8.150
Log(P): 2.06
Log S: -3.05
Log(Vapor Pressure): -1480835.58
Melting Point: 293.37
pKa Acid: -10711.87
pKa Basic: -58.92

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	3	0.8899
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	3	0.8899
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.7772
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.7772
4-diphosphocytidyl-2-C-methyl-D-erythritol kinase	B1MKD5	B1MKD5_MYCA9	Mycobacteroides abscessus	3	0.7301
4-diphosphocytidyl-2-C-methyl-D-erythritol kinase	B1MKD5	B1MKD5_MYCA9	Mycobacteroides abscessus	3	0.7301

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