ANPDB

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Scabiostellatoside B

Family: Plantae - Caprifoliaceae
Kingdom: Plantae
Class: Saponin
- Subclass: Triterpenoid Saponin

Canonical Smiles	OCC1O[C@@H](OCC2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3OC[C@H]([C@@H](C3O[C@@H]3OC(C)[C@@H]([C@@H](C3O)OC3OC[C@H]([C@@H]([C@@H]3O)O[C@@H]3OC(C)[C@@H]([C@@H](C3O)O)O)O)O)O)O)(C)C)C([C@H]([C@@H]2O)O)O)[C@H](C([C@@H]1O)O)O
InChI	InChI=1S/C64H104O29/c1-25-36(68)41(73)45(77)54(85-25)90-49-30(67)23-82-53(47(49)79)91-50-37(69)26(2)86-56(48(50)80)92-51-38(70)29(66)22-83-57(51)89-35-13-14-61(7)33(60(35,5)6)12-15-63(9)34(61)11-10-27-28-20-59(3,4)16-18-64(28,19-17-62(27,63)8)58(81)93-55-46(78)43(75)40(72)32(88-55)24-84-52-44(76)42(74)39(71)31(21-65)87-52/h10,25-26,28-57,65-80H,11-24H2,1-9H3/t25?,26?,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?,54-,55-,56-,57-,61-,62+,63+,64-/m0/s1
InChIKey	HYOBKRSRGCZUIX-GWZMDARMSA-N
Formula	C₆₄H₁₀₄O₂₉
HBA	29
HBD	16
MW	1337.51
Rotatable Bonds	14
TPSA	451.51
LogP	-3.05
Number Rings	11
Number Aromatic Rings	0
Heavy Atom Count	93
Formal Charge	0
Fraction CSP3	0.95
Exact Mass	1336.67
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Scabiosa stellata	Caprifoliaceae	Plantae	596806

Showing of synonyms

Lehbili M, Alabdul Magid A, et al. (2018). Triterpenoid saponins from Scabiosa stellata collected in North-eastern Algeria. Phytochemistry, 2018, 150, 40-49. [View] [PubMed]

No compound-protein relationship available.

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OCCC8)C8OC(OCC9)CC9OC(OCC1)CC1OC1CCCCO1

Level: 6

Mol. Weight: 1337.51 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OCCC8)C8OC(OCC9)CC9OC1CCCCO1

Level: 5

Mol. Weight: 1337.51 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCCC7)C7OC(OCC8)CC8OC(OCC9)CC9OC1CCCCO1

Level: 5

Mol. Weight: 1337.51 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OCCC8)C8OC9CCCCO9

Level: 4

Mol. Weight: 1337.51 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCCC7)C7OC(OCC8)CC8OC9CCCCO9

Level: 4

Mol. Weight: 1337.51 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC(OCC7)CC7OC(OCC8)CC8OC9CCCCO9

Level: 4

Mol. Weight: 1337.51 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8

Level: 3

Mol. Weight: 1337.51 g/mol

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

Level: 3

Mol. Weight: 1337.51 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC(OCC7)CC7OC8CCCCO8

Level: 3

Mol. Weight: 1337.51 g/mol

SMILES: C1OCCCC1OC(OCC2)CC2OC(OCC3)CC3OC4CCCCO4

Level: 3

Mol. Weight: 1337.51 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(O6)CCCC6COC7CCCCO7

Level: 2

Mol. Weight: 1337.51 g/mol

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

Level: 2

Mol. Weight: 1337.51 g/mol

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

Level: 2

Mol. Weight: 1337.51 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3CCOCC3

Level: 2

Mol. Weight: 1337.51 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3CCCOC3

Level: 2

Mol. Weight: 1337.51 g/mol

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

Level: 1

Mol. Weight: 1337.51 g/mol

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

Level: 1

Mol. Weight: 1337.51 g/mol

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 1337.51 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1337.51 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1337.51 g/mol

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

Level: 0

Mol. Weight: 1337.51 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1337.51 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.03
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 98143967881823.2
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 12826270628859340

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.68
Plasma Protein Binding: 56.77
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: 1.21
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -298309954738138.4
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -121803477.88
Liver Injury II: Safe
hERG Blockers: Toxic
Daphnia Maga: 4.05
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: -23279061796840145000
Rat (Acute): 18697.23
Rat (Chronic Oral): 49931557806.49
Fathead Minnow: 29384868791031010
Respiratory Disease: Toxic
Skin Sensitisation: Safe
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 2618249168163332600
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -1455485267567.64
Log(P): -169435662.17
Log S: -3.07
Log(Vapor Pressure): -86217612544735730
Melting Point: -26198437286.93
pKa Acid: -628231548325061.0
pKa Basic: -5054101634956.91

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7582
Prolyl tripeptidyl peptidase	Q7MUW6	PTP_PORGI	Porphyromonas gingivalis	3	0.7293

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