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Cordialin B
- Family: Plantae - Boraginaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene
| Canonical Smiles | C/C(=C/C[C@@H](C(O)(C)C)O)/[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/C30H50O5/c1-18(8-9-23(32)26(4,5)33)19-10-12-27(6)20(19)16-21(31)24-28(27,7)13-11-22-25(2,3)30(34)15-14-29(22,24)17-35-30/h8,19-24,31-34H,9-17H2,1-7H3/b18-8-/t19-,20-,21-,22+,23+,24+,27-,28-,29-,30+/m1/s1 |
| InChIKey | ZEUZPNRYEDEMBZ-UYOFGMGGSA-N |
| Formula | C30H50O5 |
| HBA | 5 |
| HBD | 4 |
| MW | 490.73 |
| Rotatable Bonds | 4 |
| TPSA | 90.15 |
| LogP | 4.81 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 490.37 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cordia batesii | Boraginaceae | Plantae | 1549838 |
Showing of synonyms
Cordialin B
Pubchem:
101288411
No compound-protein relationship available.
SMILES: C1CCC(CC2)C1C(C2C345)CCC3CC(CC4)OC5
Level: 0
Mol. Weight: 490.73 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.95
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.84
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -2.21
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.99
- Plasma Protein Binding
- 85.49
- 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
- 6.9
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.5
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.81
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.69
- 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
- -228.92
- Rat (Acute)
- 4.08
- Rat (Chronic Oral)
- 2.08
- Fathead Minnow
- 3.73
- 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
- 454.89
- Hydration Free Energy
- -2.93
- Log(D) at pH=7.4
- 4.45
- Log(P)
- 4.59
- Log S
- -5.17
- Log(Vapor Pressure)
- -9.66
- Melting Point
- 230.58
- pKa Acid
- 8.5
- pKa Basic
- 6.91
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Protein BRASSINOSTEROID INSENSITIVE 1 | O22476 | BRI1_ARATH | Arabidopsis thaliana | 4 | 0.8364 |
| Protein BRASSINOSTEROID INSENSITIVE 1 | O22476 | BRI1_ARATH | Arabidopsis thaliana | 4 | 0.8008 |
| Protein BRASSINOSTEROID INSENSITIVE 1 | O22476 | BRI1_ARATH | Arabidopsis thaliana | 4 | 0.7934 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7358 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7075 |