Succulentoside B - Compound Card

Succulentoside B

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Succulentoside B

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

Canonical Smiles	O[C@H]1CO[C@H]([C@@H]([C@H]1O)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/C45H76O16/c1-40(2)28(61-39-35(54)32(51)23(48)19-58-39)12-14-43(6)27-10-9-26-42(5)13-11-20(41(3,4)55)29(42)24(59-37-33(52)30(49)21(46)17-56-37)15-44(26,7)45(27,8)16-25(36(40)43)60-38-34(53)31(50)22(47)18-57-38/h20-39,46-55H,9-19H2,1-8H3/t20-,21+,22-,23+,24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35+,36-,37-,38-,39-,42+,43+,44+,45+/m0/s1
InChIKey	LULHEQKFIYRKMT-NBKAOYDXSA-N
Formula	C₄₅H₇₆O₁₆
HBA	16
HBD	10
MW	873.09
Rotatable Bonds	7
TPSA	257.68
LogP	0.55
Number Rings	8
Number Aromatic Rings	0
Heavy Atom Count	61
Formal Charge	0
Fraction CSP3	1.0
Exact Mass	872.51
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Polycarpon succulentum	Caryophyllaceae	Plantae	449198

Showing of synonyms

Meselhy MR, Aboutabl ESA (1997). Hopane-type saponins from Polycarpon succulentum growing in Egypt. Phytochemistry,1997,44(5),925-929. [View]

Pubchem: 102065951

Zinc: ZINC000255228721

No compound-protein relationship available.

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

Level: 3

Mol. Weight: 873.09 g/mol

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

Level: 2

Mol. Weight: 873.09 g/mol

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

Level: 2

Mol. Weight: 873.09 g/mol

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

Level: 2

Mol. Weight: 873.09 g/mol

SMILES: O1CCCCC1OC(C(C23)CCC2)CC4C3CCC5C4CCC6C5CCCC6

Level: 1

Mol. Weight: 873.09 g/mol

SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCC(C5)OC6CCCCO6

Level: 1

Mol. Weight: 873.09 g/mol

SMILES: C1CCC(C12)CCC3C2CCC4C3CC(C5C4CCCC5)OC6CCCCO6

Level: 1

Mol. Weight: 873.09 g/mol

SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCCC5

Level: 0

Mol. Weight: 873.09 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 873.09 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.23
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: 272.3
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 36339.22

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.73
Plasma Protein Binding: 97.09
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: 1.0
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 7415081.12
Hydration Free Energy: -2.92
Log(D) at pH=7.4: 4.48
Log(P): 0.94
Log S: -3.42
Log(Vapor Pressure): -244011.48
Melting Point: 311.51
pKa Acid: -1696.94
pKa Basic: 6.96

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	0.7239
Prolyl tripeptidyl peptidase	Q7MUW6	PTP_PORGI	Porphyromonas gingivalis	3	0.7239