Select a section from the left sidebar
(3beta,7beta)-3,7,19-trihydroxycucurbita-5,24-dien-21,23-epoxy
- Family: Plantae - Capparaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Dammarane Triterpene
| Canonical Smiles | OC[C@]12CC[C@]3([C@@]([C@@H]2[C@H](C=C2[C@H]1CC[C@@H](C2(C)C)O)O)(C)CC[C@@H]3[C@@H]1COC(C1)C=C(C)C)C |
|---|---|
| InChI | InChI=1S/C30H48O4/c1-18(2)13-20-14-19(16-34-20)21-9-10-29(6)26-24(32)15-23-22(7-8-25(33)27(23,3)4)30(26,17-31)12-11-28(21,29)5/h13,15,19-22,24-26,31-33H,7-12,14,16-17H2,1-6H3/t19-,20?,21+,22+,24-,25-,26-,28+,29-,30+/m0/s1 |
| InChIKey | CPNOUPJNBFOXEA-HLBJVUJRSA-N |
| Formula | C30H48O4 |
| HBA | 4 |
| HBD | 3 |
| MW | 472.71 |
| Rotatable Bonds | 3 |
| TPSA | 69.92 |
| LogP | 5.27 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.87 |
| Exact Mass | 472.36 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cleome arabica | Capparaceae | Plantae | 511509 |
Showing of synonyms
(3beta,7beta)-3,7,19-trihydroxycucurbita-5,24-dien-21,23-epoxy
No compound-protein relationship available.
SMILES: C1OCCC1C2CCC(C23)C4C(CC3)C5C(=CC4)CCCC5
Level: 1
Mol. Weight: 472.71 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCCC4
Level: 0
Mol. Weight: 472.71 g/mol
SMILES: C1CCOC1
Level: 0
Mol. Weight: 472.71 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.89
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.81
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -2.21
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.24
- Plasma Protein Binding
- 77.62
- 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
- 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
- 11.94
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.5
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.6
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.25
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -218.97
- Rat (Acute)
- 3.45
- Rat (Chronic Oral)
- 2.13
- Fathead Minnow
- 3.79
- 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
- 451.57
- Hydration Free Energy
- -2.99
- Log(D) at pH=7.4
- 4.66
- Log(P)
- 5.55
- Log S
- -5.12
- Log(Vapor Pressure)
- -8.99
- Melting Point
- 203.41
- pKa Acid
- 10.18
- pKa Basic
- 7.21
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Beta-lactoglobulin | P02754 | LACB_BOVIN | Bos taurus | 3 | 0.9172 |
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.9068 |
| Beta-lactoglobulin | P02754 | LACB_BOVIN | Bos taurus | 3 | 0.8812 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.8623 |
| Retinol-binding protein 1 | P02696 | RET1_RAT | Rattus norvegicus | 3 | 0.8549 |
| Prolyl tripeptidyl peptidase | Q7MUW6 | PTP_PORGI | Porphyromonas gingivalis | 3 | 0.7955 |
| Beta-lactoglobulin | P02754 | LACB_BOVIN | Bos taurus | 3 | 0.7770 |
| Retinol-binding protein 2 | P50120 | RET2_HUMAN | Homo sapiens | 4 | 0.7538 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7495 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 3 | 0.7336 |
| Methionine aminopeptidase 2 | P9WK19 | MAP12_MYCTU | Mycobacterium tuberculosis | 3 | 0.7132 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.7032 |