Blepharizone - Compound Card

Blepharizone

Select a section from the left sidebar

Blepharizone

Structure
Zoomed Structure
  • Family: Asteraceae-Compositae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpenoid
Canonical Smiles CCC(=O)C[C@H]1C(C)(C)CCC[C@]1(C)C1(O)CC[C@](O1)(C)[C@@H](CO)O
InChI InChI=1S/C20H36O5/c1-6-14(22)12-15-17(2,3)8-7-9-18(15,4)20(24)11-10-19(5,25-20)16(23)13-21/h15-16,21,23-24H,6-13H2,1-5H3/t15-,16+,18-,19+,20?/m0/s1
InChIKey OJZVKDPZYTWJHP-QVFIUTARSA-N
Formula C20H36O5
HBA 5
HBD 3
MW 356.5
Rotatable Bonds 6
TPSA 86.99
LogP 2.8
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 25
Formal Charge 0
Fraction CSP3 0.95
Exact Mass 356.26
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Madia anomala Asteraceae-Compositae Plantae 71817
2 Madia capitata Asteraceae-Compositae Plantae 576756
3 Madia citrigracilis Asteraceae-Compositae Plantae 4253
4 Madia dissitiflora Asteraceae-Compositae Plantae 907201
5 Madia elegans Asteraceae-Compositae Plantae 4255

Showing of synonyms

  • Wollenweber E, Dörr M, et al. (2003). Flavonoids and terpenoids from the resinous exudates of Madia species (Asteraceae, Helenieae). Zeitschrift fur Naturforschung C,2003,58,153-160. [View] [PubMed]
Pubchem: 101529196
Nmrshiftdb2: 70054818

No compound-protein relationship available.

Structure

SMILES: O1CCCC1C2CCCCC2

Level: 1

Mol. Weight: 154.25 g/mol

Structure

SMILES: C1CCCCC1

Level: 0

Mol. Weight: 84.16 g/mol

Structure

SMILES: C1CCOC1

Level: 0

Mol. Weight: 72.11 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.54
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.66
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.21

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.65
Plasma Protein Binding
72.12
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
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
8.4
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.5
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.29
Liver Injury II
Toxic
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
-1.61
Rat (Acute)
2.41
Rat (Chronic Oral)
1.97
Fathead Minnow
3.61
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
395.71
Hydration Free Energy
-9.99
Log(D) at pH=7.4
2.08
Log(P)
2.39
Log S
-2.77
Log(Vapor Pressure)
-7.67
Melting Point
124.49
pKa Acid
8.39
pKa Basic
6.2
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 3 0.8858
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 3 0.8858
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.8681
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.8681
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8027
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8027
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 3 0.7776
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 3 0.7776
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7721
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7721
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7687
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7687
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7355
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7355
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 3 0.7316
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 3 0.7316
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7229
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7229
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7161
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7161
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 3 0.7138
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 3 0.7138
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7133
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7133
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7111
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7111
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7107
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7107
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.7099
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.7099
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 3 0.7065
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 3 0.7065

Download SDF