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Mulleinsaponin VII

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]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)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@@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
InChI	InChI=1S/C60H98O27/c1-24-34(65)38(69)42(73)49(78-24)85-46-28(21-63)82-52(45(76)41(46)72)86-47-35(66)25(2)79-53(48(47)87-51-44(75)40(71)37(68)27(20-62)81-51)83-32-11-12-55(5)29(56(32,6)22-64)9-13-57(7)30(55)10-14-60-31-17-54(3,4)15-16-59(31,23-77-60)33(18-58(57,60)8)84-50-43(74)39(70)36(67)26(19-61)80-50/h10,14,24-53,61-76H,9,11-13,15-23H2,1-8H3/t24-,25+,26+,27+,28+,29+,30+,31+,32-,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44+,45+,46+,47-,48+,49-,50-,51-,52-,53-,55-,56-,57+,58-,59+,60-/m0/s1
InChIKey	RLKSYFTWUSJOFX-HZTUYNEDSA-N
Formula	C₆₀H₉₈O₂₇
HBA	27
HBD	16
MW	1251.42
Rotatable Bonds	14
TPSA	425.21
LogP	-3.72
Number Rings	11
Number Aromatic Rings	0
Heavy Atom Count	87
Formal Charge	0
Fraction CSP3	0.97
Exact Mass	1250.63
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: 101933149

Nmrshiftdb2: 60045902

No compound-protein relationship available.

SMILES: O1CCCCC1OC2CC(C3(OC4)C(C245)CCCC5)C6C(C=C3)C7C(CC6)CC(CC7)OC8OCCC(C8OC9CCCCO9)OC(OC1)CCC1OC1CCCCO1

Level: 5

Mol. Weight: 1251.42 g/mol

SMILES: O1CCCCC1OC2CC(C3(OC4)C(C245)CCCC5)C6C(C=C3)C7C(CC6)CC(CC7)OC8OCCC(OC9CCCCO9)C8OC1CCCCO1

Level: 4

Mol. Weight: 1251.42 g/mol

SMILES: O1CCCCC1OC2CC(C3(OC4)C(C245)CCCC5)C6C(C=C3)C7C(CC6)CC(CC7)OC(OCC8)CC8OC(OC9)CCC9OC1CCCCO1

Level: 4

Mol. Weight: 1251.42 g/mol

SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC7OCCC(C7OC8CCCCO8)OC(OC9)CCC9OC1CCCCO1

Level: 4

Mol. Weight: 1251.42 g/mol

SMILES: O1CCCCC1OC2CC(C3(OC4)C(C245)CCCC5)C6C(C=C3)C7C(CC6)CC(CC7)OC(OCCC8)C8OC9CCCCO9

Level: 3

Mol. Weight: 1251.42 g/mol

SMILES: O1CCCCC1OC2CC(C3(OC4)C(C245)CCCC5)C6C(C=C3)C7C(CC6)CC(CC7)OC(OCC8)CC8OC9CCCCO9

Level: 3

Mol. Weight: 1251.42 g/mol

SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC7OCCC(OC8CCCCO8)C7OC9CCCCO9

Level: 3

Mol. Weight: 1251.42 g/mol

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

Level: 3

Mol. Weight: 1251.42 g/mol

SMILES: O1CCCCC1OC(COCC2)C2OC(OC3)CCC3OC4CCCCO4

Level: 3

Mol. Weight: 1251.42 g/mol

SMILES: O1CCCCC1OC2CC(C3(OC4)C(C245)CCCC5)C6C(C=C3)C7C(CC6)CC(CC7)OC8CCCCO8

Level: 2

Mol. Weight: 1251.42 g/mol

SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8

Level: 2

Mol. Weight: 1251.42 g/mol

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

Level: 2

Mol. Weight: 1251.42 g/mol

SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3

Level: 2

Mol. Weight: 1251.42 g/mol

SMILES: C1COCCC1OC(OC2)CCC2OC3CCCCO3

Level: 2

Mol. Weight: 1251.42 g/mol

SMILES: C1CCCC(CC2)C1C(C=C3)C2C(C3(OC4)C(C456)CCCC6)CC5OC7CCCCO7

Level: 1

Mol. Weight: 1251.42 g/mol

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

Level: 1

Mol. Weight: 1251.42 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1251.42 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1251.42 g/mol

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

Level: 0

Mol. Weight: 1251.42 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1251.42 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.78
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 883807901306.170
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 115503374343658.12

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.690
Plasma Protein Binding: 72.72
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: Non-Inhibitor

Excretion

Clearance: 0.860
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -2686346440446.020
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -1096867.290
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: -209633048371544384.000
Rat (Acute): 108.570
Rat (Chronic Oral): 449644612.080
Fathead Minnow: 264617307666565.188
Respiratory Disease: Toxic
Skin Sensitisation: Safe
SR-ARE: Safe
SR-ATAD5: Toxic
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 23577909695283672.000
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -13106964550.820
Log(P): -1525805.67
Log S: -2.39
Log(Vapor Pressure): -776408708201826.2
Melting Point: -235919273.1
pKa Acid: -5657359681485.57
pKa Basic: -45513294665.25

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldos-2-ulose dehydratase	P84193	AUD_PHACH	Phanerodontia chrysosporium	3	0.7917
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7800

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