Ingol-12-acetate - Compound Card

Ingol-12-acetate

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Ingol-12-acetate

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpenoid
Canonical Smiles CC(=O)O[C@H]1[C@@H](C)C(=O)[C@]23C[C@@H]([C@@H]([C@@]3(O2)/C=C(\[C@H]([C@H]([C@H]2[C@@H]1C2(C)C)O)O)/C)O)C
InChI InChI=1S/C22H32O7/c1-9-7-21-18(26)10(2)8-22(21,29-21)19(27)11(3)17(28-12(4)23)14-13(20(14,5)6)16(25)15(9)24/h7,10-11,13-18,24-26H,8H2,1-6H3/b9-7-/t10-,11+,13+,14-,15+,16-,17-,18-,21-,22-/m0/s1
InChIKey JFZZVNOEGLOJCR-KAINSXHYSA-N
Formula C22H32O7
HBA 7
HBD 3
MW 408.49
Rotatable Bonds 1
TPSA 116.59
LogP 0.99
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 29
Formal Charge 0
Fraction CSP3 0.82
Exact Mass 408.21
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Euphorbia royleana Euphorbiaceae Plantae 1130020

Showing of synonyms

  • Rizk AM, Hammouda FM, et al. (1984). Macrocyclic diterpene esters from Euphorbia royleana. Phytochemistry,1984,23(10),2377-2379. [View]
Pubchem: 102022914
Nmrshiftdb2: 60043591

No compound-protein relationship available.

Structure

SMILES: C1CCC(C123)(O3)C=CCCC4C(C4)CCC2=O

Level: 0

Mol. Weight: 408.49 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.2
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.75
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.47

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.39
Plasma Protein Binding
45.86
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
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
12.01
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.32
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.71
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
5.13
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
-17.64
Rat (Acute)
4.5
Rat (Chronic Oral)
2.57
Fathead Minnow
3.96
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
432.07
Hydration Free Energy
-7.03
Log(D) at pH=7.4
0.58
Log(P)
1.29
Log S
-2.69
Log(Vapor Pressure)
-8.43
Melting Point
158.79
pKa Acid
4.61
pKa Basic
3.38
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 3 0.8157
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 3 0.8157
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7114
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7114

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