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Mulleinsaponin II

Family: Plantae - Scrophulariaceae
Kingdom: Plantae
Class: Saponin
- Subclass: Saikosaponin

Canonical Smiles	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)CC[C@@]2([C@H]4CC(C)(C)CC2)CO3)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O
InChI	InChI=1S/C48H78O16/c1-23-30(51)32(53)34(55)39(59-23)63-37-25(20-49)61-40(35(56)33(37)54)64-38-31(52)24(2)60-41(36(38)57)62-29-11-12-43(5)26(44(29,6)21-50)9-13-45(7)27(43)10-14-48-28-19-42(3,4)15-17-47(28,22-58-48)18-16-46(45,48)8/h10,14,23-41,49-57H,9,11-13,15-22H2,1-8H3/t23-,24+,25+,26+,27+,28+,29-,30-,31-,32+,33+,34+,35+,36+,37+,38-,39-,40-,41-,43-,44-,45+,46-,47+,48-/m0/s1
InChIKey	MSPJNJBJTCZYFP-RUTZNTMZSA-N
Formula	C₄₈H₇₈O₁₆
HBA	16
HBD	9
MW	911.14
Rotatable Bonds	8
TPSA	246.68
LogP	1.66
Number Rings	9
Number Aromatic Rings	0
Heavy Atom Count	64
Formal Charge	0
Fraction CSP3	0.96
Exact Mass	910.53
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Verbascum sinaiticum	Scrophulariaceae	Plantae	2072606

Showing of synonyms

Miyase T, Horikoshi C, et al. (1997). Saikosaponin analogues from Verbascum spp. The structures of mulleinsaponins I-VII. Chemical & pharmaceutical bulletin,1997, 45(12), 2029-33. [View] [PubMed]

Pubchem: 101933144

Zinc: ZINC000255236922

Nmrshiftdb2: 60045905

No compound-protein relationship available.

SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC(OCC7)CC7OC(OC8)CCC8OC9CCCCO9

Level: 3

Mol. Weight: 911.14 g/mol

SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC(OCC7)CC7OC8CCCCO8

Level: 2

Mol. Weight: 911.14 g/mol

SMILES: C1COCCC1OC(OC2)CCC2OC3CCCCO3

Level: 2

Mol. Weight: 911.14 g/mol

SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC7CCCCO7

Level: 1

Mol. Weight: 911.14 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 911.14 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 911.14 g/mol

SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CCCC6

Level: 0

Mol. Weight: 911.14 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 911.14 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: 1735.840
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 227679.23

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.850
Plasma Protein Binding: 98.31
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: 0.800
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Toxic
Bioconcentration Factor: -5289.640
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -1.480
Liver Injury II: Safe
hERG Blockers: Toxic
Daphnia Maga: 4.140
Micronucleos: Toxic
NR-AhR: Safe
NR-AR: Safe
NR-AR-LBD: Safe
NR-Aromatase: Toxic
NR-ER: Safe
NR-ER-LBD: Safe
NR-GR: Safe
NR-PPAR-gamma: Safe
NR-TR: Safe
T. Pyriformis: -413225774.210
Rat (Acute): 3.590
Rat (Chronic Oral): 4.170
Fathead Minnow: 521614.960
Respiratory Disease: Safe
Skin Sensitisation: Toxic
SR-ARE: Safe
SR-ATAD5: Toxic
SR-HSE: Safe
SR-MMP: Toxic
SR-p53: Safe

General Properties

Boiling Point: 46473125.070
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -6.780
Log(P): 3.59
Log S: -3.38
Log(Vapor Pressure): -1530165.8
Melting Point: 218.29
pKa Acid: -11064.39
pKa Basic: -60.92

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7340
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7232
Beta-lactoglobulin	P02754	LACB_BOVIN	Bos taurus	3	0.7002

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