Funtumic acid B - Compound Card

Funtumic acid B

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Funtumic acid B

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)C[C@@H](O)[C@@H](C1(C)C)O)C)C
InChI InChI=1S/C30H48O4/c1-17-10-12-27(4)14-15-29(6)18(23(27)22(17)25(33)34)8-9-21-28(5)16-19(31)24(32)26(2,3)20(28)11-13-30(21,29)7/h10,18-24,31-32H,8-9,11-16H2,1-7H3,(H,33,34)/t18-,19-,20+,21-,22+,23-,24+,27-,28+,29-,30-/m1/s1
InChIKey KYKRPODEHMTFLE-MURUVLHXSA-N
Formula C30H48O4
HBA 3
HBD 3
MW 472.71
Rotatable Bonds 1
TPSA 77.76
LogP 6.06
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 34
Formal Charge 0
Fraction CSP3 0.9
Exact Mass 472.36
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: 472.71 g/mol

In vitro antimalarial

Absorption

Caco-2 (logPapp)
-5.45
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.86
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.37

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.78
Plasma Protein Binding
100.69
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
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
4.14
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.54
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.49
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
2.61
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
Safe
T. Pyriformis
-125.84
Rat (Acute)
2.39
Rat (Chronic Oral)
1.86
Fathead Minnow
3.61
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
482.29
Hydration Free Energy
-2.6
Log(D) at pH=7.4
4.09
Log(P)
5.97
Log S
-5.76
Log(Vapor Pressure)
-11.5
Melting Point
279.8
pKa Acid
5.18
pKa Basic
7.15

No predicted protein targets found for this compound.

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