Coreanoside F1 - Compound Card

Coreanoside F1

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Coreanoside F1

Family: Plantae - Rosaceae
Kingdom: Plantae
Class: Terpenoid
- Subclass: Pentacyclic Triterpenoid

Canonical Smiles	OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@]([C@H]3C3=CCC4[C@@]([C@@]3(CC2)C)(C)CCC2[C@]4(C)C[C@H]([C@H]([C@]2(CO)C(=O)O)OC(=O)[C@]2(C)[C@@H](O)[C@H](O)C[C@]3(C2CC[C@@]2(C3CC=C3[C@@]2(C)CC[C@@]2([C@H]3[C@](C)(O)[C@@H](CC2)C)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)O)(C)O)C)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	InChI=1S/C72H110O24/c1-33-16-22-70(59(88)95-55-49(82)47(80)45(78)39(30-73)92-55)26-24-63(5)35(51(70)68(33,10)90)12-14-41-61(3)28-37(76)53(84)67(9,43(61)18-20-65(41,63)7)58(87)94-54-38(77)29-62(4)42-15-13-36-52-69(11,91)34(2)17-23-71(52,60(89)96-56-50(83)48(81)46(79)40(31-74)93-56)27-25-64(36,6)66(42,8)21-19-44(62)72(54,32-75)57(85)86/h12-13,33-34,37-56,73-84,90-91H,14-32H2,1-11H3,(H,85,86)/t33-,34-,37-,38-,39-,40-,41?,42?,43?,44?,45-,46-,47+,48-,49-,50-,51-,52-,53+,54-,55+,56+,61-,62-,63-,64-,65-,66-,67+,68-,69-,70+,71+,72-/m1/s1
InChIKey	RGSHXVKKSKRNJG-SZICZSLESA-N
Formula	C₇₂H₁₁₀O₂₄
HBA	23
HBD	15
MW	1359.65
Rotatable Bonds	10
TPSA	417.88
LogP	2.45
Number Rings	12
Number Aromatic Rings	0
Heavy Atom Count	96
Formal Charge	0
Fraction CSP3	0.89
Exact Mass	1358.74
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Rubus rigidus	Rosaceae	Plantae	59497

Showing of synonyms

Nguelefack TB, Mbakam FH, et al. (2011). A dimeric triterpenoid glycoside and flavonoid glycosides with free radical-scavenging activity isolated from Rubus rigidus var. camerunensis.. Archives of pharmacal research,2011, 34(4), 543-550. [View] [PubMed]

Pubchem: 44202896

No compound-protein relationship available.

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)C(CCC6)C(=O)OC(CC7)CC(CC8)C7C(CC9)C8C(CC1)C=9C(CCCC2)C12C(=O)OC1CCCCO1

Level: 3

Mol. Weight: 1359.65 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(=O)C(CCC7)C(CC8)C7C(CC9)C8C(C1=9)CCC2C1CCCC2

Level: 2

Mol. Weight: 1359.65 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)C(CCC6)C(=O)OC(CC7)CC(CC8)C7C(CC9)C8C(C1=9)CCC2C1CCCC2

Level: 2

Mol. Weight: 1359.65 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)C(CCC5)C(=O)OC(CC6)CC(CC7)C6C(CC8)C7C(C=89)CCC1C9CCCC1

Level: 1

Mol. Weight: 1359.65 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6

Level: 1

Mol. Weight: 1359.65 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 1359.65 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1359.65 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.04
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 7594181815936810.000
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 992470905288418600

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.950
Plasma Protein Binding: 86.49
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: Inhibitor
OATP1B3: Inhibitor

Excretion

Clearance: 4.430
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 202594835519532630016.000
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -112622511290534.125
Log(P): -13110590140.85
Log S: -5.21
Log(Vapor Pressure): -6671345343272321000
Melting Point: -2027182477359.37
pKa Acid: -48611297722095970
pKa Basic: -391076274958523.5

No predicted protein targets found for this compound.