(Z)-7-acetylsphaerodol - Compound Card

(Z)-7-acetylsphaerodol

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(Z)-7-acetylsphaerodol

Structure
Zoomed Structure
  • Family: Plantae - Annonaceae
  • Kingdom: Plantae
  • Class: Cycloalkene
    • Subclass: Heptenolide
Canonical Smiles CC(=O)OC[C@H](/C=C\1/C=CC(=O)O1)O
InChI InChI=1S/C9H10O5/c1-6(10)13-5-7(11)4-8-2-3-9(12)14-8/h2-4,7,11H,5H2,1H3/b8-4-/t7-/m0/s1
InChIKey JXZQQWMLTUFINJ-OJKBXMANSA-N
Formula C9H10O5
HBA 5
HBD 1
MW 198.17
Rotatable Bonds 3
TPSA 72.83
LogP -0.09
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 14
Formal Charge 0
Fraction CSP3 0.33
Exact Mass 198.05
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Sphaerocoryne gracilis Annonaceae Plantae 489348

Showing of synonyms

  • Maeda G, Munissi JJE, et al. (2020). A Meroisoprenoid, Heptenolides, and C‐Benzylated Flavonoids from Sphaerocoryne gracilis ssp. Gracilis. Journal of natural products,2020, 83(2), 316-322. [View] [PubMed]
Pubchem: 156018439

No compound-protein relationship available.

Structure

SMILES: C=C1C=CC(=O)O1

Level: 0

Mol. Weight: 198.17 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.97
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.48
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.0

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.46
Plasma Protein Binding
12.21
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
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
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
3.91
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Safe
Bioconcentration Factor
-0.35
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.89
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.73
Micronucleos
Toxic
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)
2.26
Rat (Chronic Oral)
1.94
Fathead Minnow
3.92
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
306.32
Hydration Free Energy
-10.21
Log(D) at pH=7.4
-0.35
Log(P)
-0.52
Log S
-0.75
Log(Vapor Pressure)
-5.08
Melting Point
85.55
pKa Acid
6.71
pKa Basic
4.16
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.9398
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.8984
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.8937
Glycogenin-1 P46976 GLYG_HUMAN Homo sapiens 3 0.8611
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8180
Glycogen synthase P0A6U8 GLGA_ECOLI Escherichia coli 3 0.7909
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 3 0.7816
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.7814
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7263
Glycogen phosphorylase, muscle form P00489 PYGM_RABIT Oryctolagus cuniculus 3 0.7038

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