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15alpha-acetoxycleomblynol A
- Family: Plantae - Capparaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Dammarane Triterpenoid
| Canonical Smiles | CC(=O)O[C@@H]1C[C@@H]2[C@H](C[C@@H]([C@]2([C@]2([C@H]1[C@@]1(C)[C@H](OC(=O)C)CC(=O)OC([C@@H]1CC2)(C)C)C)C)OC(=O)C)[C@]1(C)C=CC(=O)O1 |
|---|---|
| InChI | InChI=1S/C33H46O10/c1-17(34)39-22-14-21-20(31(7)13-11-26(37)43-31)15-25(41-19(3)36)33(21,9)30(6)12-10-23-29(4,5)42-27(38)16-24(40-18(2)35)32(23,8)28(22)30/h11,13,20-25,28H,10,12,14-16H2,1-9H3/t20-,21+,22+,23-,24+,25-,28-,30+,31-,32+,33-/m0/s1 |
| InChIKey | GOCYQNNXAYOBDN-NANCAXGVSA-N |
| Formula | C33H46O10 |
| HBA | 10 |
| HBD | 0 |
| MW | 602.72 |
| Rotatable Bonds | 4 |
| TPSA | 131.5 |
| LogP | 4.46 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 43 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.79 |
| Exact Mass | 602.31 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cleome amblyocarpa | Capparaceae | Plantae | 1077932 |
Showing of synonyms
15alpha-acetoxycleomblynol A
[(1S,2R,3R,8R,11R,12R,13S,15S,16R,18R)-3,13-Diacetyloxy-2,7,7,11,12-pentamethyl-15-[(2S)-2-methyl-5-oxofuran-2-yl]-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-18-yl] acetate
((1S,2R,3R,8R,11R,12R,13S,15S,16R,18R)-3,13-diacetyloxy-2,7,7,11,12-pentamethyl-15-((2S)-2-methyl-5-oxofuran-2-yl)-5-oxo-6-oxatetracyclo(9.7.0.02,8.012,16)octadecan-18-yl) acetate
11alpha,15alpha-diacetoxybrachycarpon-22(23)-ene
No compound-protein relationship available.
SMILES: O=C1C=CC(O1)C2CCC(C23)C4C(CC3)C5C(CC4)COC(=O)CC5
Level: 1
Mol. Weight: 602.72 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C3CCC(=O)OC4
Level: 0
Mol. Weight: 602.72 g/mol
SMILES: O=C1C=CCO1
Level: 0
Mol. Weight: 602.72 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.12
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.02
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 1.6
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.66
- Plasma Protein Binding
- 82.69
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- 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
- Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 5.18
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.37
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.29
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.41
- Micronucleos
- Toxic
- 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
- -7256.75
- Rat (Acute)
- 3.99
- Rat (Chronic Oral)
- 1.59
- Fathead Minnow
- 21.27
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 376.13
- Hydration Free Energy
- -2.91
- Log(D) at pH=7.4
- 2.27
- Log(P)
- 3.05
- Log S
- -6.01
- Log(Vapor Pressure)
- -12.2
- Melting Point
- 262.21
- pKa Acid
- 9.15
- pKa Basic
- 3.99
No predicted protein targets found for this compound.