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Scabiostellatoside E

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

Canonical Smiles	OCC1O[C@H](O[C@H]2CO[C@H](C([C@H]2O)O[C@@H]2OC(C)[C@@H]([C@@H](C2O)O[C@@H]2OC[C@H]([C@@H](C2O)O[C@@H]2OC(C)C[C@@H](C2O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC(CO[C@@H]3OC(CO)[C@H](C([C@@H]3O)O)O)[C@H]([C@@H](C2O)O)O)C)C)C([C@H]([C@@H]1O)O)O
InChI	InChI=1S/C70H114O33/c1-27-20-31(73)41(76)59(93-27)100-54-32(74)24-90-58(52(54)87)101-55-40(75)28(2)94-62(53(55)88)102-56-45(80)36(98-60-50(85)47(82)43(78)34(23-72)96-60)26-92-63(56)99-39-13-14-67(7)37(66(39,5)6)12-15-69(9)38(67)11-10-29-30-21-65(3,4)16-18-70(30,19-17-68(29,69)8)64(89)103-61-51(86)48(83)44(79)35(97-61)25-91-57-49(84)46(81)42(77)33(22-71)95-57/h10,27-28,30-63,71-88H,11-26H2,1-9H3/t27?,28?,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+,58-,59-,60+,61-,62-,63-,67-,68+,69+,70-/m0/s1
InChIKey	VZQZEUNAGSHARS-RVDPZQHISA-N
Formula	C₇₀H₁₁₄O₃₃
HBA	33
HBD	18
MW	1483.65
Rotatable Bonds	17
TPSA	510.43
LogP	-4.2
Number Rings	12
Number Aromatic Rings	0
Heavy Atom Count	103
Formal Charge	0
Fraction CSP3	0.96
Exact Mass	1482.72
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(OCC(C8)OC9CCCCO9)C8OC(OCC1)CC1OC(OCC1)CC1OC1CCCCO1

Level: 7

Mol. Weight: 1483.65 g/mol

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: 1483.65 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OCC(C8)OC9CCCCO9)C8OC(OCC1)CC1OC1CCCCO1

Level: 6

Mol. Weight: 1483.65 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCC(C7)OC8CCCCO8)C7OC(OCC9)CC9OC(OCC1)CC1OC1CCCCO1

Level: 6

Mol. Weight: 1483.65 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: 1483.65 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(C8OC9CCCCO9)OCC(C8)OC1CCCCO1

Level: 5

Mol. Weight: 1483.65 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: 1483.65 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCC(C7)OC8CCCCO8)C7OC(OCC9)CC9OC1CCCCO1

Level: 5

Mol. Weight: 1483.65 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC(C6)OC7CCCCO7)C6OC(OCC8)CC8OC(OCC9)CC9OC1CCCCO1

Level: 5

Mol. Weight: 1483.65 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: 1483.65 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OC8)CCC8OC9CCCCO9

Level: 4

Mol. Weight: 1483.65 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: 1483.65 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(C7OC8CCCCO8)OCC(C7)OC9CCCCO9

Level: 4

Mol. Weight: 1483.65 g/mol

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

Level: 4

Mol. Weight: 1483.65 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC(C6)OC7CCCCO7)C6OC(OCC8)CC8OC9CCCCO9

Level: 4

Mol. Weight: 1483.65 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3CC(OCC3)OC4CC(COC4)OC5CCCCO5

Level: 4

Mol. Weight: 1483.65 g/mol

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

Level: 3

Mol. Weight: 1483.65 g/mol

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

Level: 3

Mol. Weight: 1483.65 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC8CCCCO8

Level: 3

Mol. Weight: 1483.65 g/mol

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

Level: 3

Mol. Weight: 1483.65 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(C6OC7CCCCO7)OCC(C6)OC8CCCCO8

Level: 3

Mol. Weight: 1483.65 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3CC(COC3)OC4CCCCO4

Level: 3

Mol. Weight: 1483.65 g/mol

SMILES: C1OCCCC1OC(OCC2)CC2OC(OCC3)CC3OC4CCCCO4

Level: 3

Mol. Weight: 1483.65 g/mol

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

Level: 2

Mol. Weight: 1483.65 g/mol

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

Level: 2

Mol. Weight: 1483.65 g/mol

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

Level: 2

Mol. Weight: 1483.65 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC7CCCCO7

Level: 2

Mol. Weight: 1483.65 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3CCOCC3

Level: 2

Mol. Weight: 1483.65 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3CCCOC3

Level: 2

Mol. Weight: 1483.65 g/mol

SMILES: O1CCCCC1OC2CC(COC2)OC3CCCCO3

Level: 2

Mol. Weight: 1483.65 g/mol

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

Level: 1

Mol. Weight: 1483.65 g/mol

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

Level: 1

Mol. Weight: 1483.65 g/mol

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 1483.65 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1483.65 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1483.65 g/mol

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

Level: 0

Mol. Weight: 1483.65 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1483.65 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.04
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: 3128487606011409400
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 408856354618907300000

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.6
Plasma Protein Binding: 49.18
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: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 1.3
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -9509073610555886000
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -3882667215977.23
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: -742054537515820200000000
Rat (Acute): 598436221.39
Rat (Chronic Oral): 1591642000984110.0
Fathead Minnow: 936685434800779000000
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: 83460562337460220000000
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -46395748775217370
Log(P): -5401012438929.88
Log S: -2.84
Log(Vapor Pressure): -2748314439293563600000
Melting Point: -835114191565371.5
pKa Acid: -20025802608756093000
pKa Basic: -161106977212975970

No predicted protein targets found for this compound.

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