Isoparguerol-7,16-diacetate - Compound Card

Isoparguerol-7,16-diacetate

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Isoparguerol-7,16-diacetate

Structure
Zoomed Structure
  • Family: Plantae - Corallinaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpene
Canonical Smiles CC(=O)OCC(C1(C)CC=C2C(C1)C(OC(=O)C)CC1C2(C)CC(OC(=O)C)[C@H]2[C@]1(O)CC2)Br
InChI InChI=1S/C26H37BrO7/c1-14(28)32-13-23(27)24(4)8-6-18-17(11-24)20(33-15(2)29)10-22-25(18,5)12-21(34-16(3)30)19-7-9-26(19,22)31/h6,17,19-23,31H,7-13H2,1-5H3/t17?,19-,20?,21?,22?,23?,24?,25?,26+/m0/s1
InChIKey ASYVPSXPLASKAF-OVPWGPBNSA-N
Formula C26H37BrO7
HBA 7
HBD 1
MW 541.48
Rotatable Bonds 5
TPSA 99.13
LogP 4.09
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 34
Formal Charge 0
Fraction CSP3 0.81
Exact Mass 540.17
Number of Lipinski Rule Violations 1
# 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: C1CC(C12)CCC3C=4C(CCC23)CCCC4

Level: 0

Mol. Weight: 541.48 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.97
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.84
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.98

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.11
Plasma Protein Binding
48.87
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
10.07
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.09
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.32
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
6.9
Micronucleos
Toxic
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
-89.25
Rat (Acute)
2.9
Rat (Chronic Oral)
1.82
Fathead Minnow
4.33
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
467.32
Hydration Free Energy
-2.87
Log(D) at pH=7.4
3.27
Log(P)
4.44
Log S
-5.27
Log(Vapor Pressure)
-7.67
Melting Point
145.12
pKa Acid
10.27
pKa Basic
5.5
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8016
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.7832
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7432
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 3 0.7399
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7145

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