Elecanacin - Compound Card

Elecanacin

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Elecanacin

Structure
Zoomed Structure
  • Family: Plantae - Iridaceae
  • Kingdom: Plantae
  • Class: Quinone
    • Subclass: Naphthoquinone
Canonical Smiles COc1cccc2c1C(=O)[C@@H]1C[C@@H]3C1(C2=O)C[C@H](O3)C
InChI InChI=1S/C16H16O4/c1-8-7-16-10(6-12(16)20-8)14(17)13-9(15(16)18)4-3-5-11(13)19-2/h3-5,8,10,12H,6-7H2,1-2H3/t8-,10+,12-,16?/m1/s1
InChIKey QMRGGJUIIUABNT-FXVXGQGJSA-N
Formula C16H16O4
HBA 4
HBD 0
MW 272.3
Rotatable Bonds 1
TPSA 52.6
LogP 2.26
Number Rings 4
Number Aromatic Rings 1
Heavy Atom Count 20
Formal Charge 0
Fraction CSP3 0.5
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: 5491405

No compound-protein relationship available.

Structure

SMILES: C1COC2CC(C123)C(=O)c4c(C3=O)cccc4

Level: 0

Mol. Weight: 272.3 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.58
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.650
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.07

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.070
Plasma Protein Binding
60.28
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-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
7.120
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.970
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.170
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.720
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
0.540
Rat (Acute)
3.140
Rat (Chronic Oral)
2.110
Fathead Minnow
3.940
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
371.570
Hydration Free Energy
-7.390
Log(D) at pH=7.4
1.580
Log(P)
2.32
Log S
-3.29
Log(Vapor Pressure)
-5.6
Melting Point
143.01
pKa Acid
7.48
pKa Basic
3.01
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 0.8323
Fibroblast growth factor receptor 1 P11362 FGFR1_HUMAN Homo sapiens 3 0.8213
cAMP-dependent protein kinase catalytic subunit alpha P00517 KAPCA_BOVIN Bos taurus 3 0.7916
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7822
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7604
NADPH dehydrogenase 1 Q02899 OYE1_SACPS Saccharomyces pastorianus 2 0.7491
Prostaglandin F2a synthase Q8I6L9 Q8I6L9_TRYCR Trypanosoma cruzi 2 0.7405
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7361
HTH-type transcriptional regulator EthR P9WMC1 ETHR_MYCTU Mycobacterium tuberculosis 3 0.7279
ADP compounds hydrolase NudE P45799 NUDE_ECOLI Escherichia coli 2 0.7151
Histone deacetylase 8 Q9BY41 HDAC8_HUMAN Homo sapiens 2 0.7039
Aspartokinase 1, chloroplastic Q9LYU8 AK1_ARATH Arabidopsis thaliana 3 0.7033
Tannase B3Y018 B3Y018_LACPN Lactiplantibacillus plantarum 3 0.7026

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