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Drypemolundein B
- Family: Plantae - Menispermaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpenoid
| Canonical Smiles | C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@]4(C)CCC(C)(C)C[C@H]4[C@]3(C)CC(=O)[C@@]21C |
|---|---|
| InChI | InChI=1S/C30H48O2/c1-19-20(31)9-10-21-27(19,5)12-11-22-28(6)16-15-26(4)14-13-25(2,3)17-23(26)29(28,7)18-24(32)30(21,22)8/h19,21-23H,9-18H2,1-8H3/t19-,21+,22+,23+,26+,27+,28+,29-,30-/m0/s1 |
| InChIKey | KRAXVKNLVSFKDW-QMMSWEJTSA-N |
| Formula | C30H48O2 |
| HBA | 2 |
| HBD | 0 |
| MW | 440.71 |
| Rotatable Bonds | 0 |
| TPSA | 34.14 |
| LogP | 7.64 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 440.37 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Drypetes armoracia | Euphorbiaceae | Plantae | 3703 |
| 2 | Drypetes molunduana | Euphorbiaceae | Plantae | 20145 |
| 3 | Trichilia gilletii | Menispermaceae | Plantae | 2709001 |
Showing of synonyms
Drypemolundein B
- Wandji J, Tillequin F, et al. (2003). Phenolic constituents from Drypetes armoracia.. Phytochemistry,2003, 63(4), 453-456. [View] [PubMed]
- Tiam ER, Ngono Bikobo DS, et al. (2019). Secondary metabolites from Triclisia gilletii (De Wild) Staner (Menispermaceae) with antimycobacterial activity against Mycobacterium tuberculosis.. Natural product research,2019, 33(5), 642-650. [View] [PubMed]
- Wandji J, Wansi JD, et al. (2000). Sesquiterpene lactone and friedelane derivative from drypetes molunduana.. Phytochemistry,2000, 54(8), 811-815. [View] [PubMed]
No compound-protein relationship available.
SMILES: C1CCCC(CC2)C1C(CC3=O)C2C(C34)CCC5C4CCC(=O)C5
Level: 0
Mol. Weight: 440.71 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.68
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.54
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.92
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.16
- Plasma Protein Binding
- 92.15
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- 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
- 13.96
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.04
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.09
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.69
- 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
- -47.89
- Rat (Acute)
- 1.93
- Rat (Chronic Oral)
- 1.33
- Fathead Minnow
- 3.92
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 465.36
- Hydration Free Energy
- -3.14
- Log(D) at pH=7.4
- 6.48
- Log(P)
- 6.73
- Log S
- -6.05
- Log(Vapor Pressure)
- -8.23
- Melting Point
- 249.52
- pKa Acid
- 10.2
- pKa Basic
- 5.34
| 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 | 0.9277 |
| Cytochrome P450 monooxygenase | Q5YNS8 | Q5YNS8_NOCFA | Nocardia farcinica | 3 | 0.8026 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7737 |
| Methylketone synthase I | E0YCS2 | E0YCS2_SOLHA | Solanum habrochaites | 2 | 0.7630 |
| Retinol dehydratase | Q26490 | Q26490_SPOFR | Spodoptera frugiperda | 3 | 0.7622 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7373 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7307 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.7302 |
| Aldo-keto reductase family 1 member C1 | Q04828 | AK1C1_HUMAN | Homo sapiens | 3 | 0.7214 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7119 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7016 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.7005 |