Eleutherin - Compound Card

Eleutherin

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Eleutherin

Family: Plantae - Iridaceae
Kingdom: Plantae
Class: Polyketide
- Subclass: Polyketide Glycoside

Canonical Smiles	COc1cccc2c1C(=O)C1=C(C2=O)C[C@@H](O[C@@H]1C)C
InChI	InChI=1S/C16H16O4/c1-8-7-11-13(9(2)20-8)16(18)14-10(15(11)17)5-4-6-12(14)19-3/h4-6,8-9H,7H2,1-3H3/t8-,9+/m0/s1
InChIKey	IAJIIJBMBCZPSW-DTWKUNHWSA-N
Formula	C₁₆H₁₆O₄
HBA	4
HBD	0
MW	272.3
Rotatable Bonds	1
TPSA	52.6
LogP	2.57
Number Rings	3
Number Aromatic Rings	1
Heavy Atom Count	20
Formal Charge	0
Fraction CSP3	0.38
Exact Mass	272.1
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Eleutherine bulbosa	Iridaceae	Plantae	1210469

Showing of synonyms

Gallo FR, Palazzino G, et al. (2010). Polyketides from Eleutherine bulbosa.. Natural product research,2010, 24(16), 1578-1586. [View] [PubMed]

Pubchem: 10166

Kegg Ligand: C10340

Chebi: 4774

Nmrshiftdb2: 70032326

Chembl: CHEMBL594153

Comptox: DTXSID40197281

CPRiL: 445968

SMILES: c1cccc(c12)C(=O)C3=C(C2=O)CCOC3

Level: 0

Mol. Weight: 272.3 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.66
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.640
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -2.33

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.960
Plasma Protein Binding: 67.51
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Non-Inhibitor
CYP 1A2 Inhibitor: Inhibitor
CYP 1A2 Substrate: Substrate
CYP 2C19 Inhibitor: Non-Inhibitor
CYP 2C19 Substrate: Substrate
CYP 2C9 Inhibitor: Non-Inhibitor
CYP 2C9 Substrate: 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: 6.910
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 371.370
Hydration Free Energy: -7.820
Log(D) at pH=7.4: 2.030
Log(P): 2.64
Log S: -3.74
Log(Vapor Pressure): -5.34
Melting Point: 117.32
pKa Acid: 7.51
pKa Basic: 3.4

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase	Q9TQS6	DHDH_MACFA	Macaca fascicularis	3	0.9031
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.8785
Fibroblast growth factor receptor 1	P11362	FGFR1_HUMAN	Homo sapiens	3	0.8660
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.8553
ActVA 6 protein	Q53908	Q53908_STRCH	Streptomyces coelicolor	3	0.8164
Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial	Q33862	Q33862_ASCSU	Ascaris suum	3	0.8083
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.8023
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	2	0.7980
Aldo-keto reductase family 1 member C1	Q04828	AK1C1_HUMAN	Homo sapiens	2	0.7683
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7506
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7403
Polyprotein	Q80J95	Q80J95_9CALI	Murine norovirus 1	2	0.7354
Mitochondrial poly(A) polymerase	F1NBW0	F1NBW0_CHICK	Gallus gallus	2	0.7205
Acetyl-CoA carboxylase 2	O00763	ACACB_HUMAN	Homo sapiens	3	0.7081
Bifunctional epoxide hydrolase 2	P34913	HYES_HUMAN	Homo sapiens	2	0.7018
Retinoic acid receptor RXR-alpha	P19793	RXRA_HUMAN	Homo sapiens	2	0.7013
Class B acid phosphatase	Q540U1	APHA_SALTM	Salmonella typhimurium	2	0.7001