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Fagonin

Family: Plantae - Zygophyllaceae
Kingdom: Plantae
Class: Saponin
- Subclass: Triterpenoid Saponin

Canonical Smiles	C(=O)([C@]12CC[C@]3([C@@]4(CC[C@H]5C([C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@H](O6)CO[C@@H]6[C@H](O)[C@@H](O)[C@@H](O6)CO[C@H]6[C@H](O)[C@H](O)[C@@H](O)[C@@H](O6)C)CC[C@@]5([C@H]4CC=C3[C@@H]2CC(CC1)(C)C)C)(C)C)C)C)O
InChI	InChI=1S/C47H76O16/c1-22-30(48)33(51)36(54)38(60-22)58-21-26-32(50)35(53)39(61-26)59-20-25-31(49)34(52)37(55)40(62-25)63-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)/t22-,24-,25+,26-,27-,28+,29-,30-,31+,32-,33+,34-,35+,36+,37+,38+,39-,40-,44-,45+,46+,47-/m0/s1
InChIKey	ZLUGEGHZESTLHW-NWHHJRTNSA-N
Formula	C₄₇H₇₆O₁₆
HBA	15
HBD	9
MW	897.11
Rotatable Bonds	9
TPSA	254.52
LogP	2.37
Number Rings	8
Number Aromatic Rings	0
Heavy Atom Count	63
Formal Charge	0
Fraction CSP3	0.94
Exact Mass	896.51
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Fagonia cretica	Zygophyllaceae	Plantae	90528

Showing of synonyms

Rimpler H, Rizk A. (1969). Isolation of oleanolic acid from fagonia cretica. Phytochemistry,1969,8(11),2269. [View]

No compound-protein relationship available.

SMILES: O1CCCCC1OCC2CCC(O2)OCC3CCCC(O3)OC(CC4)CC(CC5)C4C(CC6)C5C(C=67)CCC8C7CCCC8

Level: 3

Mol. Weight: 897.11 g/mol

SMILES: O1CCCC1OCC2CCCC(O2)OC(CC3)CC(CC4)C3C(CC5)C4C(C=56)CCC7C6CCCC7

Level: 2

Mol. Weight: 897.11 g/mol

SMILES: O1CCCCC1OCC2CCC(O2)OCC3CCCCO3

Level: 2

Mol. Weight: 897.11 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6

Level: 1

Mol. Weight: 897.11 g/mol

SMILES: O1CCCCC1COC2CCCO2

Level: 1

Mol. Weight: 897.11 g/mol

SMILES: O1CCCC1COC2CCCCO2

Level: 1

Mol. Weight: 897.11 g/mol

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

Level: 0

Mol. Weight: 897.11 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 897.11 g/mol

SMILES: C1CCOC1

Level: 0

Mol. Weight: 897.11 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.15
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: 752.81
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 99207.21

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 1.05
Plasma Protein Binding: 103.52
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: Inhibitor
OATP1B3: Inhibitor

Excretion

Clearance: 1.91
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Toxic
Bioconcentration Factor: -2302.85
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -1.14
Liver Injury II: Safe
hERG Blockers: Safe
Daphnia Maga: 4.66
Micronucleos: Safe
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: -180056940.38
Rat (Acute): 2.95
Rat (Chronic Oral): 4.29
Fathead Minnow: 227289.57
Respiratory Disease: Safe
Skin Sensitisation: Toxic
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 20247501.03
Hydration Free Energy: -2.92
Log(D) at pH=7.4: 0.75
Log(P): 3.28
Log S: -3.03
Log(Vapor Pressure): -666601.84
Melting Point: 250.61
pKa Acid: -4783.8
pKa Basic: 1.41

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	3	0.7953
Aldos-2-ulose dehydratase	P84193	AUD_PHACH	Phanerodontia chrysosporium	3	0.7599
Adenylate cyclase type 5	P30803	ADCY5_CANLF	Canis lupus familiaris	4	0.7131

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