Funtumic acid A - Compound Card

Funtumic acid A

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Funtumic acid A

Structure
Zoomed Structure
  • Family: Plantae - Apocynaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpene
Canonical Smiles OC(=O)[C@H]1C(=CC[C@]2([C@@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C
InChI InChI=1S/C30H48O3/c1-18-10-13-27(4)16-17-29(6)19(24(27)23(18)25(32)33)8-9-21-28(5)14-12-22(31)26(2,3)20(28)11-15-30(21,29)7/h10,19-24,31H,8-9,11-17H2,1-7H3,(H,32,33)/t19-,20+,21-,22+,23+,24-,27-,28+,29-,30-/m1/s1
InChIKey UIFINQGLZJOCDY-HFHIHFNNSA-N
Formula C30H48O3
HBA 2
HBD 2
MW 456.71
Rotatable Bonds 1
TPSA 57.53
LogP 7.09
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 33
Formal Charge 0
Fraction CSP3 0.9
Exact Mass 456.36
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Funtumia elastica Apocynaceae Plantae 69379

Showing of synonyms

  • Ma'mag LK, Zintchem AAA, et al. (2021). Antiplasmodial and antileishmanial inhibitory activity of triterpenes and steroidal alkaloid from the leaves of Funtumia elastica (Preuss) Stapf (Apocynaceae).. Fitoterapia,2021, 151, 104869. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: C1C=CCC(CC2)C1C3CCC(C4C23)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 456.71 g/mol

In vitro antimalarial

Absorption

Caco-2 (logPapp)
-5.41
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
-1.78

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.95
Plasma Protein Binding
97.86
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
Non-Inhibitor

Excretion

Clearance
3.0
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.82
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.67
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
2.36
Micronucleos
Safe
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
Toxic
T. Pyriformis
-88.59
Rat (Acute)
2.38
Rat (Chronic Oral)
1.42
Fathead Minnow
3.67
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
470.87
Hydration Free Energy
-2.79
Log(D) at pH=7.4
4.93
Log(P)
7.02
Log S
-6.3
Log(Vapor Pressure)
-10.03
Melting Point
279.31
pKa Acid
6.04
pKa Basic
7.75
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7247

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