ANPDB

Select a section from the left sidebar

Succulentoside C

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[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)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/C56H94O25/c1-51(2)32(78-50-44(81-49-40(69)37(66)36(65)29(17-57)77-49)43(27(62)21-75-50)80-47-39(68)35(64)25(60)19-73-47)12-14-54(6)31-10-9-30-53(5)13-11-22(52(3,4)71)33(53)28(16-56(30,8)55(31,7)15-23(58)45(51)54)76-48-41(70)42(26(61)20-74-48)79-46-38(67)34(63)24(59)18-72-46/h22-50,57-71H,9-21H2,1-8H3/t22-,23-,24+,25+,26-,27-,28-,29+,30+,31+,32-,33+,34-,35-,36+,37-,38+,39+,40+,41+,42-,43-,44+,45-,46-,47-,48-,49-,50-,53+,54+,55+,56+/m0/s1
InChIKey	KSKNLZFUHVVGGB-MEJVDXPJSA-N
Formula	C₅₆H₉₄O₂₅
HBA	25
HBD	15
MW	1167.34
Rotatable Bonds	12
TPSA	395.75
LogP	-3.16
Number Rings	10
Number Aromatic Rings	0
Heavy Atom Count	81
Formal Charge	0
Fraction CSP3	1.0
Exact Mass	1166.61
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: 102438586

No compound-protein relationship available.

SMILES: O1CCCCC1OC2CC(OCC2)OC(C(C34)CCC3)CC5C4CCC6C5CCC7C6CCC(C7)OC8OCCC(OC9CCCCO9)C8OC1CCCCO1

Level: 5

Mol. Weight: 1167.34 g/mol

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

Level: 4

Mol. Weight: 1167.34 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC(C(C34)CCC3)CC5C4CCC6C5CCC7C6CCC(C7)OC(OCC8)CC8OC9CCCCO9

Level: 4

Mol. Weight: 1167.34 g/mol

SMILES: O1CCCCC1OC(C(C23)CCC2)CC4C3CCC5C4CCC6C5CCC(C6)OC7OCCC(OC8CCCCO8)C7OC9CCCCO9

Level: 4

Mol. Weight: 1167.34 g/mol

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

Level: 3

Mol. Weight: 1167.34 g/mol

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

Level: 3

Mol. Weight: 1167.34 g/mol

SMILES: O1CCCCC1OC(C(C23)CCC2)CC4C3CCC5C4CCC6C5CCC(C6)OC(OCC7)CC7OC8CCCCO8

Level: 3

Mol. Weight: 1167.34 g/mol

SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCC(C5)OC6OCCC(OC7CCCCO7)C6OC8CCCCO8

Level: 3

Mol. Weight: 1167.34 g/mol

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

Level: 2

Mol. Weight: 1167.34 g/mol

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

Level: 2

Mol. Weight: 1167.34 g/mol

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

Level: 2

Mol. Weight: 1167.34 g/mol

SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCC(C5)OC(OCC6)CC6OC7CCCCO7

Level: 2

Mol. Weight: 1167.34 g/mol

SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3

Level: 2

Mol. Weight: 1167.34 g/mol

SMILES: O1CCCCC1OC(C(C23)CCC2)CC4C3CCC5C4CCC6C5CCCC6

Level: 1

Mol. Weight: 1167.34 g/mol

SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCC(C5)OC6CCCCO6

Level: 1

Mol. Weight: 1167.34 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1167.34 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1167.34 g/mol

SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCCC5

Level: 0

Mol. Weight: 1167.34 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1167.34 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.51
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 104884941.050
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 13707232198.19

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.570
Plasma Protein Binding: 68.38
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: 0.890
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -318799177.460
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -130.520
Liver Injury II: Safe
hERG Blockers: Toxic
Daphnia Maga: 4.050
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: -24877968305834.441
Rat (Acute): 4.320
Rat (Chronic Oral): 53360.760
Fathead Minnow: 31403151841.610
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: 2798081453447.620
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -1555440.110
Log(P): -182.08
Log S: -2.28
Log(Vapor Pressure): -92139389938.75
Melting Point: -24544.97
pKa Acid: -671380966.26
pKa Basic: -5401225.96

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.7137
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.7137

Download SDF