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Semipapposide E

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

Canonical Smiles	OCC1O[C@@H](O[C@@H]2CO[C@H]([C@H](C2O)O)O[C@@H]2C(O)[C@H](O[C@@H]3[C@@H](OC[C@@H](C3O)O)O[C@H]3CC[C@]4(C(C3(C)C)CC[C@@]3(C4CC=C4[C@@]3(C)CC[C@@]3([C@@]4(C)CC(C)(C)CC3)C(=O)O[C@@H]3OC(CO[C@@H]4OC(CO)[C@H](C([C@@H]4O)O)O)[C@H]([C@@H](C3O)O)O)C)C)OC([C@@H]2O)C)[C@H](C([C@@H]1O[C@@H]1OC[C@H](C([C@@H]1O)O[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O)O)O)O
InChI	InChI=1S/C76H124O38/c1-28-40(81)46(87)52(93)64(103-28)110-57-31(80)24-99-63(55(57)96)111-58-33(22-78)106-65(54(95)49(58)90)107-35-26-102-62(50(91)45(35)86)112-59-41(82)29(2)104-67(56(59)97)113-60-42(83)30(79)23-100-68(60)109-39-14-15-72(7)36(71(39,5)6)13-16-73(8)37(72)11-12-38-74(73,9)18-20-76(19-17-70(3,4)27-75(38,76)10)69(98)114-66-53(94)48(89)44(85)34(108-66)25-101-61-51(92)47(88)43(84)32(21-77)105-61/h12,28-37,39-68,77-97H,11,13-27H2,1-10H3/t28?,29?,30-,31+,32?,33?,34?,35+,36?,37?,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-,64-,65-,66-,67-,68-,72-,73+,74+,75-,76+/m0/s1
InChIKey	KFTRAFKFMRWBFL-RQBSZWIESA-N
Formula	C₇₆H₁₂₄O₃₈
HBA	38
HBD	21
MW	1645.79
Rotatable Bonds	19
TPSA	589.58
LogP	-6.38
Number Rings	13
Number Aromatic Rings	0
Heavy Atom Count	114
Formal Charge	0
Fraction CSP3	0.96
Exact Mass	1644.78
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Scabiosa semipapposa	Caprifoliaceae	Plantae	87007

Showing of synonyms

Bendamene S, Boutaghane N, et al. (2020). Semipapposides A-M, triterpenoid bidesmosides saponins from the roots of Scabiosa semipapposa. Phytochemistry, 2020, 180, 112526. [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(OC1)CCC1OC(OC1)CCC1OC(OCC1)CC1OC1CCCCO1

Level: 8

Mol. Weight: 1645.79 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OCCC8)C8OC(OCC9)CC9OC(OC1)CCC1OC(OC1)CCC1OC1CCCCO1

Level: 7

Mol. Weight: 1645.79 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCCC7)C7OC(OCC8)CC8OC(OC9)CCC9OC(OC1)CCC1OC(OCC1)CC1OC1CCCCO1

Level: 7

Mol. Weight: 1645.79 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OCCC8)C8OC(OCC9)CC9OC(OC1)CCC1OC1CCCCO1

Level: 6

Mol. Weight: 1645.79 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCCC7)C7OC(OCC8)CC8OC(OC9)CCC9OC(OC1)CCC1OC1CCCCO1

Level: 6

Mol. Weight: 1645.79 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC(OCC7)CC7OC(OC8)CCC8OC(OC9)CCC9OC(OCC1)CC1OC1CCCCO1

Level: 6

Mol. Weight: 1645.79 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: 1645.79 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCCC7)C7OC(OCC8)CC8OC(OC9)CCC9OC1CCCCO1

Level: 5

Mol. Weight: 1645.79 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC(OCC7)CC7OC(OC8)CCC8OC(OC9)CCC9OC1CCCCO1

Level: 5

Mol. Weight: 1645.79 g/mol

SMILES: C1OCCCC1OC(OCC2)CC2OC(OC3)CCC3OC(OC4)CCC4OC(OCC5)CC5OC6CCCCO6

Level: 5

Mol. Weight: 1645.79 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: 1645.79 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: 1645.79 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC(OCC7)CC7OC(OC8)CCC8OC9CCCCO9

Level: 4

Mol. Weight: 1645.79 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3CCC(OC3)OC4CCC(OC4)OC5CCOCC5

Level: 4

Mol. Weight: 1645.79 g/mol

SMILES: C1OCCCC1OC(OCC2)CC2OC(OC3)CCC3OC(OC4)CCC4OC5CCCCO5

Level: 4

Mol. Weight: 1645.79 g/mol

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

Level: 3

Mol. Weight: 1645.79 g/mol

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

Level: 3

Mol. Weight: 1645.79 g/mol

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

Level: 3

Mol. Weight: 1645.79 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3CCC(OC3)OC4CCCOC4

Level: 3

Mol. Weight: 1645.79 g/mol

SMILES: C1OCCCC1OC(OCC2)CC2OC(OC3)CCC3OC4CCCCO4

Level: 3

Mol. Weight: 1645.79 g/mol

SMILES: C1COCCC1OC(OC2)CCC2OC(OC3)CCC3OC4CCCCO4

Level: 3

Mol. Weight: 1645.79 g/mol

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

Level: 2

Mol. Weight: 1645.79 g/mol

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

Level: 2

Mol. Weight: 1645.79 g/mol

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

Level: 2

Mol. Weight: 1645.79 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3

Level: 2

Mol. Weight: 1645.79 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3CCCOC3

Level: 2

Mol. Weight: 1645.79 g/mol

SMILES: C1COCCC1OC(OC2)CCC2OC3CCCCO3

Level: 2

Mol. Weight: 1645.79 g/mol

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

Level: 1

Mol. Weight: 1645.79 g/mol

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

Level: 1

Mol. Weight: 1645.79 g/mol

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 1645.79 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1645.79 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1645.79 g/mol

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

Level: 0

Mol. Weight: 1645.79 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1645.79 g/mol

No bioactivities available.

Absorption

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

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: -
Fraction Unbound (Human): -
Plasma Protein Binding: -
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: -
CYP 1A2 Inhibitor: -
CYP 1A2 Substrate: -
CYP 2C19 Inhibitor: -
CYP 2C19 Substrate: -
CYP 2C9 Inhibitor: -
CYP 2C9 Substrate: -
CYP 2D6 Inhibitor: -
CYP 2D6 Substrate: -
CYP 3A4 Inhibitor: -
CYP 3A4 Substrate: -
OATP1B1: -
OATP1B3: -

Excretion

Clearance: -
Organic Cation Transporter 2: -
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: -
Avian: -
Bee: -
Bioconcentration Factor: -
Biodegradation: -
Carcinogenesis: -
Crustacean: -
Liver Injury I (DILI): -
Eye Corrosion: -
Eye Irritation: -
Maximum Tolerated Dose: -
Liver Injury II: -
hERG Blockers: -
Daphnia Maga: -
Micronucleos: -
NR-AhR: -
NR-AR: -
NR-AR-LBD: -
NR-Aromatase: -
NR-ER: -
NR-ER-LBD: -
NR-GR: -
NR-PPAR-gamma: -
NR-TR: -
T. Pyriformis: -
Rat (Acute): -
Rat (Chronic Oral): -
Fathead Minnow: -
Respiratory Disease: -
Skin Sensitisation: -
SR-ARE: -
SR-ATAD5: -
SR-HSE: -
SR-MMP: -
SR-p53: -

General Properties

Boiling Point: -
Hydration Free Energy: -
Log(D) at pH=7.4: -
Log(P): -
Log S: -
Log(Vapor Pressure): -
Melting Point: -
pKa Acid: -
pKa Basic: -

No predicted protein targets found for this compound.

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