Saponin 10 - Compound Card

Saponin 10

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Saponin 10

Family: Plantae - Araliaceae
Kingdom: Plantae
Class: Saponin
- Subclass: Oleanane-Type Saponin

Canonical Smiles	OCC1O[C@@](O)(OCC2O[C@@](O)(OC(=O)[C@@]34CC[C@H]([C@@H]4C4[C@](CC3)(C)[C@]3(C)CCC5[C@](C3CC4)(C)CC[C@@H](C5(C)C)O[C@]3(O)OC(CO)[C@H](C([C@@H]3O)O)O)C(=C)C)[C@H](C([C@@H]2O)O)O)[C@H](C([C@@H]1O)O)O
InChI	InChI=1S/C48H78O21/c1-21(2)22-10-15-45(40(60)69-48(63)39(59)36(56)33(53)26(67-48)20-64-46(61)37(57)34(54)31(51)24(18-49)65-46)17-16-43(6)23(30(22)45)8-9-28-42(5)13-12-29(41(3,4)27(42)11-14-44(28,43)7)68-47(62)38(58)35(55)32(52)25(19-50)66-47/h22-39,49-59,61-63H,1,8-20H2,2-7H3/t22-,23?,24?,25?,26?,27?,28?,29-,30+,31+,32+,33+,34?,35?,36?,37-,38-,39-,42-,43+,44+,45-,46-,47+,48+/m0/s1
InChIKey	MCSQDKOBEWFDIF-RSVXYOLHSA-N
Formula	C₄₈H₇₈O₂₁
HBA	21
HBD	14
MW	991.13
Rotatable Bonds	10
TPSA	355.67
LogP	-2.04
Number Rings	8
Number Aromatic Rings	0
Heavy Atom Count	69
Formal Charge	0
Fraction CSP3	0.94
Exact Mass	990.5
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Oreopanax guatemalensis	Araliaceae	Plantae	2951918

Showing of synonyms

Meleka FR, Miyase T, et al. (2002). Triterpenoid saponins from Oreopanax guatemalensis. Phytochemistry,2002,60(2),185-195. [View] [PubMed]

Pubchem: 162817467

No compound-protein relationship available.

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCC3)C5C(CC4)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8

Level: 3

Mol. Weight: 991.13 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C3C(CCC5)C45C(=O)OC(O6)CCCC6COC7CCCCO7

Level: 2

Mol. Weight: 991.13 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCC2)C4C(CC3)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7

Level: 2

Mol. Weight: 991.13 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCC2)C4C(CC3)C5C(CC4)C6C(CC5)CCCC6

Level: 1

Mol. Weight: 991.13 g/mol

SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCC(C5)OC6CCCCO6

Level: 1

Mol. Weight: 991.13 g/mol

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 991.13 g/mol

SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCCC5

Level: 0

Mol. Weight: 991.13 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 991.13 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.48
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 9950.63
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 1301359.4

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.69
Plasma Protein Binding: 71.97
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: Non-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: 0.76
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 265642773.39
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -132.4
Log(P): 0.61
Log S: -2.98
Log(Vapor Pressure): -8747341.28
Melting Point: 259.27
pKa Acid: -63649.75
pKa Basic: -496.06

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldos-2-ulose dehydratase	P84193	AUD_PHACH	Phanerodontia chrysosporium	3	0.8571
Aldos-2-ulose dehydratase	P84193	AUD_PHACH	Phanerodontia chrysosporium	3	0.8571