Mulleinsaponin III - Compound Card

Mulleinsaponin III

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Mulleinsaponin III

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)C[C@@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)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/C48H78O17/c1-22-30(52)32(54)34(56)39(60-22)64-37-24(19-49)62-40(35(57)33(37)55)65-38-31(53)23(2)61-41(36(38)58)63-29-11-12-43(5)25(44(29,6)20-50)9-13-45(7)26(43)10-14-48-27-17-42(3,4)15-16-47(27,21-59-48)28(51)18-46(45,48)8/h10,14,22-41,49-58H,9,11-13,15-21H2,1-8H3/t22-,23+,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	QTIUWFGQCNZUSP-QPTVLPJYSA-N
Formula	C₄₈H₇₈O₁₇
HBA	17
HBD	10
MW	927.14
Rotatable Bonds	8
TPSA	266.91
LogP	0.63
Number Rings	9
Number Aromatic Rings	0
Heavy Atom Count	65
Formal Charge	0
Fraction CSP3	0.96
Exact Mass	926.52
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: 101933145

Zinc: ZINC000255261589

Nmrshiftdb2: 60045901

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: 927.14 g/mol

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

Level: 2

Mol. Weight: 927.14 g/mol

SMILES: C1COCCC1OC(OC2)CCC2OC3CCCCO3

Level: 2

Mol. Weight: 927.14 g/mol

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

Level: 1

Mol. Weight: 927.14 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 927.14 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 927.14 g/mol

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

Level: 0

Mol. Weight: 927.14 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 927.14 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.35
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 2606.140
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 341423.71

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.820
Plasma Protein Binding: 94.74
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: 0.840
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 69691877.830
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -19.160
Log(P): 2.68
Log S: -3.07
Log(Vapor Pressure): -2294740.37
Melting Point: 228.3
pKa Acid: -16632.27
pKa Basic: -104.25

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7328