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Cordialin A
- Family: Plantae - Boraginaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene
| Canonical Smiles | C/C(=C\C(=O)[C@H]1OC1(C)C)/[C@H]1CC[C@@]2([C@@H]1C[C@@H](O)[C@H]1[C@@]2(C)CC[C@@H]2[C@@]31CC[C@](OC3)(C2(C)C)O)C |
|---|---|
| InChI | InChI=1S/C30H46O5/c1-17(14-21(32)24-26(4,5)35-24)18-8-10-27(6)19(18)15-20(31)23-28(27,7)11-9-22-25(2,3)30(33)13-12-29(22,23)16-34-30/h14,18-20,22-24,31,33H,8-13,15-16H2,1-7H3/b17-14+/t18-,19-,20-,22+,23+,24-,27-,28-,29-,30+/m1/s1 |
| InChIKey | DNEQSUWGQYPGFV-YAMGDRHZSA-N |
| Formula | C30H46O5 |
| HBA | 5 |
| HBD | 2 |
| MW | 486.69 |
| Rotatable Bonds | 3 |
| TPSA | 79.29 |
| LogP | 5.03 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 486.33 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cordia batesii | Boraginaceae | Plantae | 1549838 |
Showing of synonyms
Cordialin A
Pubchem:
21590017
Zinc:
ZINC000255206918
No compound-protein relationship available.
SMILES: O1CC1C(=O)C=CC(CC2)C(CC3)C2C(C3C456)CCC4CC(CC5)OC6
Level: 1
Mol. Weight: 486.69 g/mol
SMILES: C1CCC(CC2)C1C(C2C345)CCC3CC(CC4)OC5
Level: 0
Mol. Weight: 486.69 g/mol
SMILES: C1CO1
Level: 0
Mol. Weight: 486.69 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.13
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.67
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.44
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.52
- Plasma Protein Binding
- 68.17
- 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
- 13.47
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.43
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.0
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.41
- 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
- Toxic
- T. Pyriformis
- -336.76
- Rat (Acute)
- 3.78
- Rat (Chronic Oral)
- 1.86
- Fathead Minnow
- 3.9
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 492.45
- Hydration Free Energy
- -3.07
- Log(D) at pH=7.4
- 4.62
- Log(P)
- 4.67
- Log S
- -5.46
- Log(Vapor Pressure)
- -8.55
- Melting Point
- 208.98
- pKa Acid
- 5.48
- pKa Basic
- 5.7