3-acetyl pomolic acid - Compound Card

3-acetyl pomolic acid

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3-acetyl pomolic acid

Structure
Zoomed Structure
  • Family: Plantae - Bignoniaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpene
Canonical Smiles CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1(C2[C@](C)(O)[C@H](C)CC1)C(=O)O)C)C
InChI InChI=1S/C32H50O5/c1-19-11-16-32(26(34)35)18-17-29(6)21(25(32)31(19,8)36)9-10-23-28(5)14-13-24(37-20(2)33)27(3,4)22(28)12-15-30(23,29)7/h9,19,22-25,36H,10-18H2,1-8H3,(H,34,35)/t19-,22?,23?,24+,25?,28+,29-,30-,31-,32+/m1/s1
InChIKey KIJYSICAJWQCER-YYXBFGBVSA-N
Formula C32H50O5
HBA 4
HBD 2
MW 514.75
Rotatable Bonds 2
TPSA 83.83
LogP 6.78
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 37
Formal Charge 0
Fraction CSP3 0.88
Exact Mass 514.37
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Markhamia tomentosa Bignoniaceae Plantae 2708893

Showing of synonyms

  • Tantangmo F, Lenta BN, et al. (2010). Antiprotozoal activities of some constituents of Markhamia tomentosa (Bignoniaceae).. Annals of tropical medicine and parasitology,2010, 104(5), 391-398. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 514.75 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.51
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.84
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.2

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.89
Plasma Protein Binding
89.39
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
Substrate
OATP1B1
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
1.92
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.79
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.33
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
3.99
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
-457.79
Rat (Acute)
2.24
Rat (Chronic Oral)
1.97
Fathead Minnow
4.0
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
489.3
Hydration Free Energy
-2.86
Log(D) at pH=7.4
3.87
Log(P)
6.07
Log S
-6.4
Log(Vapor Pressure)
-9.43
Melting Point
244.9
pKa Acid
5.75
pKa Basic
7.86
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Deacetoxycephalosporin C synthase P18548 CEFE_STRCL Streptomyces clavuligerus 3 0.8504
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7604
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.7463
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 3 0.7427
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7333
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7226
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 3 0.7145
Multidrug transporter MdfA P0AEY8 MDFA_ECOLI Escherichia coli 3 0.7112
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7089

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