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Trichilia lactone D5
- Family: Plantae - Meliaceae
- Kingdom: Plantae
- Class: Lignan
| Canonical Smiles | COC(=O)C[C@@H]([C@]([C@@]1(C)[C@@H](C(=O)O)[C@H](OC(=O)C(C(CC)C)O)[C@@]2([C@]3(C1=C)O[C@@H]3C[C@H]2c1ccoc1)C)(C1CC(=O)O[C@]1(C)CO)C)OC(=O)C |
|---|---|
| InChI | InChI=1S/C37H50O14/c1-10-18(2)29(42)32(45)49-30-28(31(43)44)34(6,19(3)37-25(50-37)13-22(35(30,37)7)21-11-12-47-16-21)36(8,23-14-27(41)51-33(23,5)17-38)24(48-20(4)39)15-26(40)46-9/h11-12,16,18,22-25,28-30,38,42H,3,10,13-15,17H2,1-2,4-9H3,(H,43,44)/t18?,22-,23?,24-,25+,28+,29?,30-,33+,34+,35+,36+,37+/m0/s1 |
| InChIKey | OHFYKHYBWDIMNI-JOCQWLDISA-N |
| Formula | C37H50O14 |
| HBA | 13 |
| HBD | 3 |
| MW | 718.79 |
| Rotatable Bonds | 13 |
| TPSA | 208.63 |
| LogP | 3.32 |
| Number Rings | 5 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 51 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.7 |
| Exact Mass | 718.32 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Trichilia welwitschii | Meliaceae | Plantae | 2709005 |
Showing of synonyms
Trichilia lactone D5
CPRiL:
185985
SMILES: O=C1CC(CO1)CC(C2=C)CCC3C(CC(C234)O4)c5ccoc5
Level: 2
Mol. Weight: 718.79 g/mol
SMILES: O=C1CC(CO1)CC(C2=C)CCC3CCC(C234)O4
Level: 1
Mol. Weight: 718.79 g/mol
SMILES: C=C1CCCC2C(CC(C123)O3)c4ccoc4
Level: 1
Mol. Weight: 718.79 g/mol
SMILES: C=C1CCCC2CCC(C123)O3
Level: 0
Mol. Weight: 718.79 g/mol
SMILES: O=C1CCCO1
Level: 0
Mol. Weight: 718.79 g/mol
SMILES: c1ccoc1
Level: 0
Mol. Weight: 718.79 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.79
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.520
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 188.69
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.800
- Plasma Protein Binding
- 75.84
- 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
- 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
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 9.150
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.450
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.470
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.610
- 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
- -348319.390
- Rat (Acute)
- 3.720
- Rat (Chronic Oral)
- 2.890
- Fathead Minnow
- 451.210
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 33881.790
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 0.160
- Log(P)
- 2.86
- Log S
- -4.34
- Log(Vapor Pressure)
- -1114.83
- Melting Point
- 168.98
- pKa Acid
- 0.98
- pKa Basic
- 2.59
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.8436 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] | P16083 | NQO2_HUMAN | Homo sapiens | 3 | 0.7871 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] | P16083 | NQO2_HUMAN | Homo sapiens | 3 | 0.7446 |
| cAMP-dependent protein kinase type I-alpha regulatory subunit | P00514 | KAP0_BOVIN | Bos taurus | 2 | 0.7300 |
| ABC-type polar amino acid transport system, ATPase component | Q8RCC2 | Q8RCC2_CALS4 | Caldanaerobacter subterraneus subsp. tengcongensis | 2 | 0.7235 |
| Single-stranded-DNA-specific exonuclease RecJ | D0EM60 | D0EM60_DEIRD | Deinococcus radiodurans | 3 | 0.7216 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 2 | 0.7018 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 3 | 0.7006 |