Succulentoside D - Compound Card

Succulentoside D

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Succulentoside D

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

Canonical Smiles	OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)[C@@H](O)C[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)C[C@@H]([C@@H]2[C@]3(C)CC[C@@H]2C(O)(C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	InChI=1S/C51H86O21/c1-46(2)30(70-45-40(33(58)24(55)19-67-45)72-44-37(62)35(60)34(59)27(17-52)69-44)12-14-49(6)29-10-9-28-48(5)13-11-21(47(3,4)64)31(48)26(16-51(28,8)50(29,7)15-22(53)41(46)49)68-43-38(63)39(25(56)20-66-43)71-42-36(61)32(57)23(54)18-65-42/h21-45,52-64H,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-,45-,48+,49+,50+,51+/m0/s1
InChIKey	KNVJKKJVLKDMDB-MCQNRGFLSA-N
Formula	C₅₁H₈₆O₂₁
HBA	21
HBD	13
MW	1035.23
Rotatable Bonds	10
TPSA	336.83
LogP	-1.62
Number Rings	9
Number Aromatic Rings	0
Heavy Atom Count	72
Formal Charge	0
Fraction CSP3	1.0
Exact Mass	1034.57
Number of Lipinski Rule Violations	3

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

Showing of synonyms

Meselhy MR (1998). Hopane-type saponins from Polycarpon succulentum - II. Phytochemistry,1998,48(8),1415-1421. [View]

Pubchem: 102438587

No compound-protein relationship available.

SMILES: O1CCCCC1OC2CC(OCC2)OC(C(C34)CCC3)CC5C4CCC6C5CCC7C6CCC(C7)OC(OCCC8)C8OC9CCCCO9

Level: 4

Mol. Weight: 1035.23 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC(C(C34)CCC3)CC5C4CCC6C5CCC7C6CCC(C7)OC8CCCCO8

Level: 3

Mol. Weight: 1035.23 g/mol

SMILES: O1CCCCC1OC(C(C23)CCC2)CC4C3CCC5C4CCC6C5CCC(C6)OC(OCCC7)C7OC8CCCCO8

Level: 3

Mol. Weight: 1035.23 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC(C(C34)CCC3)CC5C4CCC6C5CCC7C6CCCC7

Level: 2

Mol. Weight: 1035.23 g/mol

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

Level: 2

Mol. Weight: 1035.23 g/mol

SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCC(C5)OC(OCCC6)C6OC7CCCCO7

Level: 2

Mol. Weight: 1035.23 g/mol

SMILES: O1CCCCC1OC(C(C23)CCC2)CC4C3CCC5C4CCC6C5CCCC6

Level: 1

Mol. Weight: 1035.23 g/mol

SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCC(C5)OC6CCCCO6

Level: 1

Mol. Weight: 1035.23 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1035.23 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1035.23 g/mol

SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCCC5

Level: 0

Mol. Weight: 1035.23 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1035.23 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.46
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 55068.140
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 7197641.28

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.640
Plasma Protein Binding: 78.53
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: 0.670
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 1469262670.420
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -801.120
Log(P): 0.1
Log S: -2.52
Log(Vapor Pressure): -48381900.55
Melting Point: 280.49
pKa Acid: -352439.83
pKa Basic: -2817.84

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	2	0.7050
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	2	0.7050