ANPDB

Select a section from the left sidebar

Succulentoside A

Family: Plantae - Caryophyllaceae
Kingdom: Plantae
Class: Saponin
- Subclass: Hopane-Type Saponin

Canonical Smiles	O[C@H]1CO[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O[C@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@H](CC3)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C)CC[C@H]1[C@@]2(C)C[C@H](O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@@H]2[C@]1(C)CC[C@@H]2C(O)(C)C
InChI	InChI=1S/C50H84O20/c1-45(2)30(69-42-36(59)33(56)23(52)18-64-42)12-14-48(6)29-10-9-28-47(5)13-11-21(46(3,4)62)31(47)26(67-41-35(58)32(55)22(51)17-63-41)15-49(28,7)50(29,8)16-27(40(45)48)68-44-38(61)39(25(54)20-66-44)70-43-37(60)34(57)24(53)19-65-43/h21-44,51-62H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26-,27-,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38+,39-,40-,41-,42-,43-,44-,47+,48+,49+,50+/m0/s1
InChIKey	LRYNBNQDQFLUMM-SZHGMKNFSA-N
Formula	C₅₀H₈₄O₂₀
HBA	20
HBD	12
MW	1005.2
Rotatable Bonds	9
TPSA	316.6
LogP	-0.99
Number Rings	9
Number Aromatic Rings	0
Heavy Atom Count	70
Formal Charge	0
Fraction CSP3	1.0
Exact Mass	1004.56
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Polycarpon succulentum	Caryophyllaceae	Plantae	449198
2	Spergula fallax	Caryophyllaceae	Plantae	1423401

Showing of synonyms

Meselhy MR, Aboutabl ESA (1997). Hopane-type saponins from Polycarpon succulentum growing in Egypt. Phytochemistry,1997,44(5),925-929. [View]
Hamed AI, Masullo M, et al. (2014). Unusual fernane and gammacerane glycosides from the aerial parts of Spergula fallax. Journal of Natural Products,2014,77(3),657-662. [View] [PubMed]

Pubchem: 102065950

Nmrshiftdb2: 70085812

No compound-protein relationship available.

SMILES: O1CCCCC1OC(C(C23)CCC2)CC4C3CCC5C4CC(OC(OCC6)CC6OC7CCCCO7)C8C5CCC(C8)OC9CCCCO9

Level: 4

Mol. Weight: 1005.2 g/mol

SMILES: O1CCCCC1OC(C(C23)CCC2)CC4C3CCC5C4CC(OC6CCCCO6)C7C5CCC(C7)OC8CCCCO8

Level: 3

Mol. Weight: 1005.2 g/mol

SMILES: O1CCCCC1OC(C(C23)CCC2)CC4C3CCC5C4CC(C6C5CCCC6)OC(OCC7)CC7OC8CCCCO8

Level: 3

Mol. Weight: 1005.2 g/mol

SMILES: C1CCC(C12)CCC3C2CCC4C3CC(OC(OCC5)CC5OC6CCCCO6)C7C4CCC(C7)OC8CCCCO8

Level: 3

Mol. Weight: 1005.2 g/mol

SMILES: O1CCCCC1OC(C(C23)CCC2)CC4C3CCC5C4CCC6C5CCC(C6)OC7CCCCO7

Level: 2

Mol. Weight: 1005.2 g/mol

SMILES: O1CCCCC1OC(C(C23)CCC2)CC4C3CCC5C4CC(C6C5CCCC6)OC7CCCCO7

Level: 2

Mol. Weight: 1005.2 g/mol

SMILES: C1CCC(C12)CCC3C2CCC4C3CC(OC5CCCCO5)C6C4CCC(C6)OC7CCCCO7

Level: 2

Mol. Weight: 1005.2 g/mol

SMILES: C1CCC(C12)CCC3C2CCC4C3CC(C5C4CCCC5)OC(OCC6)CC6OC7CCCCO7

Level: 2

Mol. Weight: 1005.2 g/mol

SMILES: O1CCCCC1OC(C(C23)CCC2)CC4C3CCC5C4CCC6C5CCCC6

Level: 1

Mol. Weight: 1005.2 g/mol

SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCC(C5)OC6CCCCO6

Level: 1

Mol. Weight: 1005.2 g/mol

SMILES: C1CCC(C12)CCC3C2CCC4C3CC(C5C4CCCC5)OC6CCCCO6

Level: 1

Mol. Weight: 1005.2 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1005.2 g/mol

SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCCC5

Level: 0

Mol. Weight: 1005.2 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1005.2 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.4
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 22592.48
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 2953390.05

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.67
Plasma Protein Binding: 87.54
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: Inhibitor

Excretion

Clearance: 1.03
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -68684.34
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -1.35
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: -5360261047.29
Rat (Acute): 4.31
Rat (Chronic Oral): 12.42
Fathead Minnow: 6766192.54
Respiratory Disease: Safe
Skin Sensitisation: Safe
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Toxic
SR-p53: Safe

General Properties

Boiling Point: 602876875.0
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -317.12
Log(P): 0.08
Log S: -3.04
Log(Vapor Pressure): -19852245.68
Melting Point: 322.99
pKa Acid: -144556.94
pKa Basic: -1144.56

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Prolyl tripeptidyl peptidase	Q7MUW6	PTP_PORGI	Porphyromonas gingivalis	3	0.8572
Prolyl tripeptidyl peptidase	Q7MUW6	PTP_PORGI	Porphyromonas gingivalis	3	0.8572
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	2	0.7862
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	2	0.7862

Download SDF