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Cucumol B
- Family: Plantae - Cucurbitaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene
| Canonical Smiles | C1[C@@H](C(C2[C@]([C@H]1O)(C1=CC=C3[C@]([C@@]1(CC2)C)(CCC1([C@H]3CC(CC1)(C)C)COC(=O)c1ccccc1)C)C)(C)C)OC(=O)CCCCCCCCCCCCCCC |
|---|---|
| InChI | InChI=1S/C53H82O5/c1-9-10-11-12-13-14-15-16-17-18-19-20-24-27-46(55)58-45-36-44(54)52(8)42(49(45,4)5)30-31-51(7)43(52)29-28-40-41-37-48(2,3)32-34-53(41,35-33-50(40,51)6)38-57-47(56)39-25-22-21-23-26-39/h21-23,25-26,28-29,41-42,44-45,54H,9-20,24,27,30-38H2,1-8H3/t41-,42?,44-,45-,50+,51+,52-,53?/m0/s1 |
| InChIKey | QSUHWZWZMVLHHN-INYVKHKZSA-N |
| Formula | C53H82O5 |
| HBA | 5 |
| HBD | 1 |
| MW | 799.23 |
| Rotatable Bonds | 18 |
| TPSA | 72.83 |
| LogP | 13.93 |
| Number Rings | 6 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 58 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.77 |
| Exact Mass | 798.62 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cucumis melo | Cucurbitaceae | Plantae | 3656 |
Showing of synonyms
Cucumol B
No compound-protein relationship available.
SMILES: c1ccccc1C(=O)OCC23C(CCCC3)C=4C(CC2)C5C(=CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 799.23 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(=CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 799.23 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 799.23 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.63
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 72.96
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 10184.18
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.36
- Plasma Protein Binding
- 98.29
- 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
- Non-Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 5.41
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -240.76
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.38
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 3.7
- 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
- Toxic
- T. Pyriformis
- -18489664.03
- Rat (Acute)
- 2.7
- Rat (Chronic Oral)
- 2.83
- Fathead Minnow
- 23346.35
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 2077391.02
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 8.97
- Log(P)
- 15.13
- Log S
- -7.45
- Log(Vapor Pressure)
- -68323.4
- Melting Point
- 145.67
- pKa Acid
- -435.7
- pKa Basic
- 6.79
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.7758 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | P62942 | FKB1A_HUMAN | Homo sapiens | 2 | 0.7737 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7605 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7441 |
| Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase | Q9TQS6 | DHDH_MACFA | Macaca fascicularis | 2 | 0.7208 |
| Tetracycline repressor protein class H | P51561 | TETR8_PASMD | Pasteurella multocida | 2 | 0.7205 |
| NAD-capped RNA hydrolase NudC | P32664 | NUDC_ECOLI | Escherichia coli | 2 | 0.7192 |
| Flavoredoxin | Q72HI0 | Q72HI0_THET2 | Thermus thermophilus | 2 | 0.7139 |
| Chitinase | Q54276 | Q54276_SERMA | Serratia marcescens | 2 | 0.7058 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 2 | 0.7057 |
| Lactoperoxidase | P80025 | PERL_BOVIN | Bos taurus | 2 | 0.7007 |
| Stromelysin-1 | P08254 | MMP3_HUMAN | Homo sapiens | 2 | 0.7005 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7002 |