Eucleanal B - Compound Card

Eucleanal B

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Eucleanal B

Structure
Zoomed Structure
  • Family: Plantae - Ebenaceae
  • Kingdom: Plantae
  • Class: Napthalene
Canonical Smiles COc1cc(C=O)c2c(c1O)cccc2OC
InChI InChI=1S/C13H12O4/c1-16-10-5-3-4-9-12(10)8(7-14)6-11(17-2)13(9)15/h3-7,15H,1-2H3
InChIKey HZMGUKYDUNNHMG-UHFFFAOYSA-N
Formula C13H12O4
HBA 4
HBD 1
MW 232.23
Rotatable Bonds 3
TPSA 55.76
LogP 2.38
Number Rings 2
Number Aromatic Rings 2
Heavy Atom Count 17
Formal Charge 0
Fraction CSP3 0.15
Exact Mass 232.07
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Euclea divinorum Ebenaceae Plantae 413790

Showing of synonyms

  • Ng'ang'a MM, Hussain H, et al. (2012). Eucleanal A and B: Two new napthalene derivatives from Euclea divinorum. Chinese Chemical Letters,23,2012,576-578. [View] [PubMed]
Pubchem: 162889964

No compound-protein relationship available.

Structure

SMILES: c1cccc(c12)cccc2

Level: 0

Mol. Weight: 232.23 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.48
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.290
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.03

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.540
Plasma Protein Binding
50.68
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
Non-Substrate
CYP 2C9 Inhibitor
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
6.640
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
1.070
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
1.230
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
5.330
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
3.570
Rat (Acute)
1.920
Rat (Chronic Oral)
2.220
Fathead Minnow
4.270
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
342.650
Hydration Free Energy
-8.220
Log(D) at pH=7.4
1.820
Log(P)
2.34
Log S
-3.42
Log(Vapor Pressure)
-5.17
Melting Point
121.29
pKa Acid
7.04
pKa Basic
0.54
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.9524
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.9524
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.8977
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.8977
Succinate dehydrogenase flavoprotein subunit P0AC41 SDHA_ECOLI Escherichia coli 3 0.8820
Succinate dehydrogenase flavoprotein subunit P0AC41 SDHA_ECOLI Escherichia coli 3 0.8820
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8655
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8655
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 3 0.8641
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 3 0.8641
Acidic phospholipase A2 3 P60045 PA2A3_NAJSG Naja sagittifera 3 0.8562
Acidic phospholipase A2 3 P60045 PA2A3_NAJSG Naja sagittifera 3 0.8562
Achbp I6L8L2 I6L8L2_CAPTE Capitella teleta 3 0.8413
Achbp I6L8L2 I6L8L2_CAPTE Capitella teleta 3 0.8413
Toxoflavin degrading enzyme E3SET7 E3SET7_PAEPO Paenibacillus polymyxa 3 0.8322
Toxoflavin degrading enzyme E3SET7 E3SET7_PAEPO Paenibacillus polymyxa 3 0.8322
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.8169
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.8169
Aromatic-amino-acid aminotransferase P95468 TYRB_PARDE Paracoccus denitrificans 3 0.8169
Aromatic-amino-acid aminotransferase P95468 TYRB_PARDE Paracoccus denitrificans 3 0.8169
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.8016
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.8016
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.7986
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.7986
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7679
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7679
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 2 0.7659
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 2 0.7659
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7579
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7579
Probable esterase KAI2 Q9SZU7 KAI2_ARATH Arabidopsis thaliana 3 0.7501
Probable esterase KAI2 Q9SZU7 KAI2_ARATH Arabidopsis thaliana 3 0.7501
Albumin P02768 ALBU_HUMAN Homo sapiens 2 0.7493
Albumin P02768 ALBU_HUMAN Homo sapiens 2 0.7493
Serine/threonine-protein kinase Chk2 O96017 CHK2_HUMAN Homo sapiens 3 0.7421
Serine/threonine-protein kinase Chk2 O96017 CHK2_HUMAN Homo sapiens 3 0.7421
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 2 0.7416
Endoplasmin P41148 ENPL_CANLF Canis lupus familiaris 2 0.7416
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 2 0.7416
Endoplasmin P41148 ENPL_CANLF Canis lupus familiaris 2 0.7416
Acetylcholine-binding protein P58154 ACHP_LYMST Lymnaea stagnalis 3 0.7361
Acetylcholine-binding protein P58154 ACHP_LYMST Lymnaea stagnalis 3 0.7361
Anthranilate phosphoribosyltransferase P9WFX5 TRPD_MYCTU Mycobacterium tuberculosis 3 0.7340
Anthranilate phosphoribosyltransferase P9WFX5 TRPD_MYCTU Mycobacterium tuberculosis 3 0.7340
LIM domain kinase 1 P53667 LIMK1_HUMAN Homo sapiens 2 0.7333
LIM domain kinase 1 P53667 LIMK1_HUMAN Homo sapiens 2 0.7333
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7294
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7294
cGMP-dependent protein kinase 1 Q13976 KGP1_HUMAN Homo sapiens 2 0.7287
cGMP-dependent protein kinase 1 Q13976 KGP1_HUMAN Homo sapiens 2 0.7287
cGMP-dependent protein kinase 2 Q13237 KGP2_HUMAN Homo sapiens 2 0.7271
cGMP-dependent protein kinase 2 Q13237 KGP2_HUMAN Homo sapiens 2 0.7271
3',5'-cyclic-AMP phosphodiesterase 4A P27815 PDE4A_HUMAN Homo sapiens 3 0.7255
3',5'-cyclic-AMP phosphodiesterase 4A P27815 PDE4A_HUMAN Homo sapiens 3 0.7255
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7249
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7249
AGAP003309-PA A0A1U7F4W2 A0A1U7F4W2_ANOGA Anopheles gambiae 3 0.7217
AGAP003309-PA A0A1U7F4W2 A0A1U7F4W2_ANOGA Anopheles gambiae 3 0.7217
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7204
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7204
Metallo-beta-lactamase type 2 C7C422 BLAN1_KLEPN Klebsiella pneumoniae 2 0.7199
Metallo-beta-lactamase type 2 C7C422 BLAN1_KLEPN Klebsiella pneumoniae 2 0.7199
Thymidine kinase P0DTH5 KITH_HHV11 Human herpesvirus 1 2 0.7188
Thymidine kinase P0DTH5 KITH_HHV11 Human herpesvirus 1 2 0.7188
L-lactate dehydrogenase Q27743 LDH_PLAFD Plasmodium falciparum 2 0.7173
L-lactate dehydrogenase Q27743 LDH_PLAFD Plasmodium falciparum 2 0.7173
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7154
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7154
Casein kinase II subunit alpha' P19784 CSK22_HUMAN Homo sapiens 2 0.7132
Casein kinase II subunit alpha' P19784 CSK22_HUMAN Homo sapiens 2 0.7132
Flavin reductase like domain-containing protein Q4UKE8 Q4UKE8_RICFE Rickettsia felis 3 0.7127
Flavin reductase like domain-containing protein Q4UKE8 Q4UKE8_RICFE Rickettsia felis 3 0.7127
TDP-4-oxo-6-deoxy-alpha-D-glucose-3,4-oxoisomerase Q6T1W8 FDTA_ANETH Aneurinibacillus thermoaerophilus 3 0.7108
TDP-4-oxo-6-deoxy-alpha-D-glucose-3,4-oxoisomerase Q6T1W8 FDTA_ANETH Aneurinibacillus thermoaerophilus 3 0.7108
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7088
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7088
Sepiapterin reductase Q64105 SPRE_MOUSE Mus musculus 3 0.7078
Sepiapterin reductase Q64105 SPRE_MOUSE Mus musculus 3 0.7078
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7077
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7077
NADPH dehydrogenase 1 Q02899 OYE1_SACPS Saccharomyces pastorianus 2 0.7050
NADPH dehydrogenase 1 Q02899 OYE1_SACPS Saccharomyces pastorianus 2 0.7050
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 2 0.7039
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 2 0.7039
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 2 0.7024
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 2 0.7024
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7023
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7023
LysR-type regulatory protein Q7WT50 Q7WT50_9BURK Burkholderia sp. DNT 3 0.7003
LysR-type regulatory protein Q7WT50 Q7WT50_9BURK Burkholderia sp. DNT 3 0.7003

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