Deoxyparguerol-7-acetate - Compound Card

Deoxyparguerol-7-acetate

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Deoxyparguerol-7-acetate

Structure
Zoomed Structure
  • Family: Plantae - Corallinaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpene
Canonical Smiles OCC(C1(C)CC=C2C(C1)C(OC(=O)C)CC1C2(C)CC(OC(=O)C)[C@H]2[C@]1(CC)C2)Br
InChI InChI=1S/C25H37BrO5/c1-6-25-11-18(25)20(31-15(3)29)12-24(5)17-7-8-23(4,22(26)13-27)10-16(17)19(9-21(24)25)30-14(2)28/h7,16,18-22,27H,6,8-13H2,1-5H3/t16?,18-,19?,20?,21?,22?,23?,24?,25-/m0/s1
InChIKey PWNUKRNAUVPGRN-ROKDPBRGSA-N
Formula C25H37BrO5
HBA 5
HBD 1
MW 497.47
Rotatable Bonds 5
TPSA 72.83
LogP 4.79
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 31
Formal Charge 0
Fraction CSP3 0.84
Exact Mass 496.18
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]

No compound-protein relationship available.

Structure

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

Level: 0

Mol. Weight: 497.47 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.77
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.79
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)
1.49
Plasma Protein Binding
54.83
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
11.27
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.51
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.14
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
6.76
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
-48.25
Rat (Acute)
2.24
Rat (Chronic Oral)
1.63
Fathead Minnow
4.35
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
463.45
Hydration Free Energy
-3.18
Log(D) at pH=7.4
4.29
Log(P)
5.39
Log S
-5.5
Log(Vapor Pressure)
-7.31
Melting Point
140.6
pKa Acid
11.24
pKa Basic
5.75
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.8784
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8612
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.8258
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7443
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 3 0.7375
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.7173
Thyroid hormone receptor alpha P04625 THA_CHICK Gallus gallus 3 0.7101
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7083
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7044

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