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Scabiostellatoside F

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

Canonical Smiles	OCC1O[C@@H](O[C@H]2C(C)O[C@H](C([C@H]2O)O)O[C@H]2[C@H](O)CO[C@H](C2O)O[C@H]2[C@@H](O)C(C)O[C@H](C2O)OC2[C@@H](OC[C@H]([C@@H]2O)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)C)C([C@H]([C@@H]1O[C@@H]1OC(CO)[C@H](C([C@@H]1O)O)O[C@@H]1OC(CO)[C@H](C([C@@H]1O)O)O)O)O
InChI	InChI=1S/C70H114O34/c1-26-38(76)55(50(88)62(93-26)104-56-39(77)30(74)24-92-63(56)98-37-13-14-67(7)35(66(37,5)6)12-15-69(9)36(67)11-10-28-29-20-65(3,4)16-18-70(29,64(89)90)19-17-68(28,69)8)103-57-49(87)52(31(75)25-91-57)100-58-46(84)42(80)51(27(2)94-58)99-60-47(85)43(81)54(33(22-72)96-60)102-61-48(86)44(82)53(34(23-73)97-61)101-59-45(83)41(79)40(78)32(21-71)95-59/h10,26-27,29-63,71-88H,11-25H2,1-9H3,(H,89,90)/t26?,27?,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-,58-,59-,60-,61-,62-,63-,67-,68+,69+,70-/m0/s1
InChIKey	OKNHXNPKPAFYCV-ZTTMJVPFSA-N
Formula	C₇₀H₁₁₄O₃₄
HBA	33
HBD	19
MW	1499.65
Rotatable Bonds	18
TPSA	530.66
LogP	-4.66
Number Rings	12
Number Aromatic Rings	0
Heavy Atom Count	104
Formal Charge	0
Fraction CSP3	0.96
Exact Mass	1498.72
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]

CPRiL: 138686

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC(OCC7)CC7OC(OCC8)CC8OC(OC9)CCC9OC(OC1)CCC1OC(OC1)CCC1OC1CCCCO1

Level: 7

Mol. Weight: 1499.65 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC(OCC7)CC7OC(OCC8)CC8OC(OC9)CCC9OC(OC1)CCC1OC1CCCCO1

Level: 6

Mol. Weight: 1499.65 g/mol

SMILES: C1OCCCC1OC(OCC2)CC2OC(OCC3)CC3OC(OC4)CCC4OC(OC5)CCC5OC(OC6)CCC6OC7CCCCO7

Level: 6

Mol. Weight: 1499.65 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC(OCC7)CC7OC(OCC8)CC8OC(OC9)CCC9OC1CCCCO1

Level: 5

Mol. Weight: 1499.65 g/mol

SMILES: C1OCCCC1OC(OCC2)CC2OC(OCC3)CC3OC(OC4)CCC4OC(OC5)CCC5OC6CCCCO6

Level: 5

Mol. Weight: 1499.65 g/mol

SMILES: C1COCCC1OC(OCC2)CC2OC(OC3)CCC3OC(OC4)CCC4OC(OC5)CCC5OC6CCCCO6

Level: 5

Mol. Weight: 1499.65 g/mol

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

Level: 4

Mol. Weight: 1499.65 g/mol

SMILES: C1OCCCC1OC(OCC2)CC2OC(OCC3)CC3OC(OC4)CCC4OC5CCCCO5

Level: 4

Mol. Weight: 1499.65 g/mol

SMILES: C1COCCC1OC(OCC2)CC2OC(OC3)CCC3OC(OC4)CCC4OC5CCCCO5

Level: 4

Mol. Weight: 1499.65 g/mol

SMILES: C1COCCC1OC(OC2)CCC2OC(OC3)CCC3OC(OC4)CCC4OC5CCCCO5

Level: 4

Mol. Weight: 1499.65 g/mol

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

Level: 3

Mol. Weight: 1499.65 g/mol

SMILES: C1OCCCC1OC(OCC2)CC2OC(OCC3)CC3OC4CCCCO4

Level: 3

Mol. Weight: 1499.65 g/mol

SMILES: C1OCCCC1OC(OC2)CCC2OC(OC3)CCC3OC4CCCCO4

Level: 3

Mol. Weight: 1499.65 g/mol

SMILES: C1COCCC1OC(OCC2)CC2OC(OC3)CCC3OC4CCCCO4

Level: 3

Mol. Weight: 1499.65 g/mol

SMILES: C1COCCC1OC(OC2)CCC2OC(OC3)CCC3OC4CCCCO4

Level: 3

Mol. Weight: 1499.65 g/mol

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

Level: 2

Mol. Weight: 1499.65 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3

Level: 2

Mol. Weight: 1499.65 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3CCOCC3

Level: 2

Mol. Weight: 1499.65 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3CCCOC3

Level: 2

Mol. Weight: 1499.65 g/mol

SMILES: C1COCCC1OC(OC2)CCC2OC3CCCCO3

Level: 2

Mol. Weight: 1499.65 g/mol

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

Level: 1

Mol. Weight: 1499.65 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1499.65 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1499.65 g/mol

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

Level: 0

Mol. Weight: 1499.65 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1499.65 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: 110569284857040450000
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 14450085896386335000000

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.68
Plasma Protein Binding: 43.84
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: 1.06
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -336076257465391600000
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -137223912242036.48
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: -26226208762386170000000000
Rat (Acute): 21150352156.81
Rat (Chronic Oral): 56252918412483910
Fathead Minnow: 33105002964444667000000
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: 2949721345831423400000000
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -1639750836516216600
Log(P): -190886332122416.88
Log S: -1.61
Log(Vapor Pressure): -97132838370718160000000
Melting Point: -29515182812691516
pKa Acid: -707766126680595100000
pKa Basic: -5693955525225177000

No predicted protein targets found for this compound.

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