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(2S,2’R,3S,4R,5R,7’E,11E,12’E,20E)-N-[2’-hydroxyoctadeca-6,11-dienoyl]-2-aminohexacosa-11,20-diene-1,3,4,5-tetrol
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
- Class: Terpenoid
| Canonical Smiles | CCCCC/C=C/CCCCCCC/C=C/CCCCC[C@H]([C@H]([C@H]([C@@H](NC(=O)[C@@H](CCCC/C=C/CCC/C=C/CCCCC)O)CO)O)O)O |
|---|---|
| InChI | InChI=1S/C44H81NO6/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-40(47)43(50)42(49)39(38-46)45-44(51)41(48)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h11-14,25-27,29,39-43,46-50H,3-10,15-24,28,30-38H2,1-2H3,(H,45,51)/b13-11+,14-12+,26-25+,29-27+/t39-,40+,41+,42-,43+/m0/s1 |
| InChIKey | UAHQEHZCZRBSQV-UDCAKREWSA-N |
| Formula | C44H81NO6 |
| HBA | 6 |
| HBD | 6 |
| MW | 720.13 |
| Rotatable Bonds | 37 |
| TPSA | 130.25 |
| LogP | 9.7 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 51 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.8 |
| Exact Mass | 719.61 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cassia arereh | Leguminosae/Fabaceae | Plantae | 1977549 |
Showing of synonyms
(2S,2’R,3S,4R,5R,7’E,11E,12’E,20E)-N-[2’-hydroxyoctadeca-6,11-dienoyl]-2-aminohexacosa-11,20-diene-1,3,4,5-tetrol
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.34
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -3.95
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 192.71
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.4
- Plasma Protein Binding
- 87.72
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- 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
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- -1.4
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -3.23
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.36
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.59
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -354170.74
- Rat (Acute)
- 2.25
- Rat (Chronic Oral)
- 4.07
- Fathead Minnow
- 461.13
- 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
- 37119.82
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 4.53
- Log(P)
- 12.62
- Log S
- -6.0
- Log(Vapor Pressure)
- -1147.83
- Melting Point
- 15.86
- pKa Acid
- 7.24
- pKa Basic
- 6.95
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.9448 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8687 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8465 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 3 | 0.8206 |
| Iota toxin component Ia | Q46220 | Q46220_CLOPF | Clostridium perfringens | 3 | 0.7839 |
| Laminarinase | Q9WXN1 | Q9WXN1_THEMA | Thermotoga maritima | 3 | 0.7517 |
| Beta-amylase | P16098 | AMYB_HORVU | Hordeum vulgare | 4 | 0.7426 |
| Isoleucine--tRNA ligase | P56690 | SYI_THET8 | Thermus thermophilus | 3 | 0.7361 |
| Putative b-glycan phosphorylase | Q21MB1 | Q21MB1_SACD2 | Saccharophagus degradans | 4 | 0.7264 |
| Peptide deformylase | Q9I7A8 | DEF_PSEAE | Pseudomonas aeruginosa | 5 | 0.7257 |
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.7216 |
| 4-alpha-glucanotransferase | O87172 | MALQ_THETH | Thermus thermophilus | 3 | 0.7160 |