Parguerol-16- acetate - Compound Card

Parguerol-16- acetate

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Parguerol-16- acetate

Structure
Zoomed Structure
  • Family: Plantae - Corallinaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpene
Canonical Smiles OCC12CC1C(OC(=O)C)CC1(C2CC(O)C2C1=CCC(C2)(C)C(COC(=O)C)Br)C
InChI InChI=1S/C24H35BrO6/c1-13(27)30-11-21(25)22(3)6-5-16-15(8-22)18(29)7-20-23(16,4)10-19(31-14(2)28)17-9-24(17,20)12-26/h5,15,17-21,26,29H,6-12H2,1-4H3
InChIKey UQVYEAXUIYZUCO-UHFFFAOYSA-N
Formula C24H35BrO6
HBA 6
HBD 2
MW 499.44
Rotatable Bonds 5
TPSA 93.06
LogP 3.38
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 31
Formal Charge 0
Fraction CSP3 0.83
Exact Mass 498.16
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Jania rubens Corallinaceae Plantae 48978

Showing of synonyms

  • Awad N.E. (2004). Bioactive Brominated Diterpenes from the Marine Red Alga Jania Rubens(L.) Lamx.. Phytotherapy research : PTR, 2004, 18(4), 275-9. [View] [PubMed]
Pubchem: 434035
Nmrshiftdb2: 70014071

No compound-protein relationship available.

Structure

SMILES: C12C(C1)CCC3C=4C(CCC23)CCCC4

Level: 0

Mol. Weight: 499.44 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.94
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.83
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.26

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.02
Plasma Protein Binding
13.82
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
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
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
11.58
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.15
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.35
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
7.22
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-46.14
Rat (Acute)
3.21
Rat (Chronic Oral)
1.83
Fathead Minnow
4.42
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
463.92
Hydration Free Energy
-3.24
Log(D) at pH=7.4
3.12
Log(P)
3.46
Log S
-4.5
Log(Vapor Pressure)
-7.63
Melting Point
150.61
pKa Acid
10.08
pKa Basic
5.33
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.8645
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8287
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8248
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8190
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 3 0.8061
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 3 0.8041
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7913
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7802
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 3 0.7770
N-alpha-acetyltransferase 50 Q9GZZ1 NAA50_HUMAN Homo sapiens 3 0.7747
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.7747
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.7706
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7602
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.7486
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7466
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.7326
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7309
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.7289
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.7244
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7212
14-3-3 protein gamma P61981 1433G_HUMAN Homo sapiens 3 0.7179
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 4 0.7170
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7159
1,4-alpha-glucan branching enzyme GlgB A7ZSW5 GLGB_ECO24 Escherichia coli O139:H28 3 0.7131
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 3 0.7126
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7108
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7084
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7075
Multidrug transporter MdfA P0AEY8 MDFA_ECOLI Escherichia coli 3 0.7061
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7007

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