Fagonene - Compound Card

Fagonene

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Fagonene

Family: Plantae - Zygophyllaceae
Kingdom: Plantae
Class: Terpenoid
- Subclass: Diterpene

Canonical Smiles	OC[C@H]([C@@]1(C)CC[C@]2([C@H](C1)CC[C@]1([C@@H]2CCC=C1C)C)C)O
InChI	InChI=1S/C20H34O2/c1-14-6-5-7-16-19(14,3)9-8-15-12-18(2,17(22)13-21)10-11-20(15,16)4/h6,15-17,21-22H,5,7-13H2,1-4H3/t15-,16-,17+,18-,19+,20-/m0/s1
InChIKey	IRRXAUMIYZICTI-GXUNQHPWSA-N
Formula	C₂₀H₃₄O₂
HBA	2
HBD	2
MW	306.49
Rotatable Bonds	2
TPSA	40.46
LogP	4.31
Number Rings	3
Number Aromatic Rings	0
Heavy Atom Count	22
Formal Charge	0
Fraction CSP3	0.9
Exact Mass	306.26
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Fagonia glutinosa	Zygophyllaceae	Plantae	291461

Showing of synonyms

Abdel-Kader M, Omar A, et al. (1994). Erythroxan diterpenes from fagonia species. Phytochemistry,1994,36(6),1431-1433. [View]

Pubchem: 101672233

Nmrshiftdb2: 70037373

No compound-protein relationship available.

SMILES: C1=CCCC(C12)C3C(CC2)CCCC3

Level: 0

Mol. Weight: 306.49 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.73
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.26
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -2.97

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.99
Plasma Protein Binding: 67.08
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: Non-Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 17.08
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 346.48
Hydration Free Energy: -4.26
Log(D) at pH=7.4: 4.17
Log(P): 4.62
Log S: -4.63
Log(Vapor Pressure): -6.44
Melting Point: 164.23
pKa Acid: 12.11
pKa Basic: 8.05

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8707
Neocarzinostatin	P0A3R9	NCZS_STRCZ	Streptomyces carzinostaticus	3	0.8431
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.8372
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	3	0.8276
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8250
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.8242
Probable NDP-rhamnosyltransferase	Q9ALM8	Q9ALM8_SACSN	Saccharopolyspora spinosa	3	0.8194
Methylketone synthase I	E0YCS2	E0YCS2_SOLHA	Solanum habrochaites	3	0.8149
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.7977
Nuclear receptor subfamily 1 group I member 3	O35627	NR1I3_MOUSE	Mus musculus	3	0.7841
Mineralocorticoid receptor	P08235	MCR_HUMAN	Homo sapiens	3	0.7643
Sulfotransferase 2A1	Q06520	ST2A1_HUMAN	Homo sapiens	3	0.7572
Aldo-keto reductase family 1 member C1	Q04828	AK1C1_HUMAN	Homo sapiens	3	0.7546
Sulfotransferase 2A1	Q06520	ST2A1_HUMAN	Homo sapiens	3	0.7342
Sulfotransferase 2B1	O00204	ST2B1_HUMAN	Homo sapiens	3	0.7275
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7233
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7199
Cytochrome P450 monooxygenase	Q5YNS8	Q5YNS8_NOCFA	Nocardia farcinica	3	0.7151
Nuclear receptor ROR-gamma	P51449	RORG_HUMAN	Homo sapiens	3	0.7136