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Funtumic acid C
- Family: Plantae - Apocynaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene
| Canonical Smiles | CC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@]2([C@H]3[C@@H](C(=O)O)C(=CC2)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C38H60O9/c1-20-11-14-35(5)17-18-37(7)22(28(35)27(20)32(43)44)9-10-25-36(6)15-13-26(34(3,4)24(36)12-16-38(25,37)8)47-33-31(42)30(41)29(40)23(46-33)19-45-21(2)39/h11,22-31,33,40-42H,9-10,12-19H2,1-8H3,(H,43,44)/t22-,23-,24+,25-,26+,27+,28-,29-,30+,31-,33+,35-,36+,37-,38-/m1/s1 |
| InChIKey | HDPZDHPALYBONT-SQQMVVFSSA-N |
| Formula | C38H60O9 |
| HBA | 8 |
| HBD | 4 |
| MW | 660.89 |
| Rotatable Bonds | 5 |
| TPSA | 142.75 |
| LogP | 5.48 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 47 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.89 |
| Exact Mass | 660.42 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Funtumia elastica | Apocynaceae | Plantae | 69379 |
Showing of synonyms
Funtumic acid C
No compound-protein relationship available.
SMILES: C1C=CCC(CC2)C1C3CCC(C4C23)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 660.89 g/mol
SMILES: C1C=CCC(CC2)C1C3CCC(C4C23)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 660.89 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 660.89 g/mol
In vitro antimalarial
Absorption
- Caco-2 (logPapp)
- -5.52
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.98
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 34.74
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.4
- Plasma Protein Binding
- 107.78
- 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
- 2.84
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.08
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.21
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.56
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- 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
- -65689.52
- Rat (Acute)
- 2.56
- Rat (Chronic Oral)
- 2.96
- Fathead Minnow
- 97.39
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 4015.45
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 3.97
- Log(P)
- 5.29
- Log S
- -5.16
- Log(Vapor Pressure)
- -109.4
- Melting Point
- 248.64
- pKa Acid
- 4.62
- pKa Basic
- 7.21
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.8782 |
| Probable NDP-rhamnosyltransferase | Q9ALM8 | Q9ALM8_SACSN | Saccharopolyspora spinosa | 3 | 0.7102 |
| Aldo-keto reductase family 1 member C3 | P42330 | AK1C3_HUMAN | Homo sapiens | 3 | 0.7086 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7025 |