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6'-O-cinnamoyl-8-O-methyl-7-hydroxyaloin
- Family: Plantae - Asphodelaceae
- Kingdom: Plantae
-
Class: Quinone
- Subclass: Anthrone
| Canonical Smiles | OCc1cc(O)c2c(c1)C(C1OC(COC(=O)/C=C/c3ccccc3)C(C(C1O)O)O)c1c(C2=O)c(OC)c(cc1)O |
|---|---|
| InChI | InChI=1S/C31H30O11/c1-40-30-19(33)9-8-17-23(18-11-16(13-32)12-20(34)24(18)27(37)25(17)30)31-29(39)28(38)26(36)21(42-31)14-41-22(35)10-7-15-5-3-2-4-6-15/h2-12,21,23,26,28-29,31-34,36,38-39H,13-14H2,1H3/b10-7+ |
| InChIKey | RLJALWQYHIKFRL-JXMROGBWSA-N |
| Formula | C31H30O11 |
| HBA | 11 |
| HBD | 6 |
| MW | 578.57 |
| Rotatable Bonds | 7 |
| TPSA | 183.21 |
| LogP | 1.38 |
| Number Rings | 5 |
| Number Aromatic Rings | 3 |
| Heavy Atom Count | 42 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.29 |
| Exact Mass | 578.18 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Aloe barbadensis | Asphodelaceae | Plantae | 34199 |
Showing of synonyms
6'-O-cinnamoyl-8-O-methyl-7-hydroxyaloin
No compound-protein relationship available.
SMILES: c1ccccc1C=CC(=O)OCC2CCCC(O2)C(c(c34)cccc4)c5c(C3=O)cccc5
Level: 2
Mol. Weight: 578.57 g/mol
SMILES: O1CCCCC1C(c(c23)cccc3)c4c(C2=O)cccc4
Level: 1
Mol. Weight: 578.57 g/mol
SMILES: O1CCCCC1COC(=O)C=Cc2ccccc2
Level: 1
Mol. Weight: 578.57 g/mol
SMILES: c1cccc(c12)Cc3c(C2=O)cccc3
Level: 0
Mol. Weight: 578.57 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 578.57 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 578.57 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.72
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -4.82
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 6.0
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.91
- Plasma Protein Binding
- 22.91
- 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
- Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 9.45
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.83
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.84
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.68
- Micronucleos
- Toxic
- 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
- -12590.86
- Rat (Acute)
- 2.59
- Rat (Chronic Oral)
- 4.31
- Fathead Minnow
- 31.18
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 448.55
- Hydration Free Energy
- -2.95
- Log(D) at pH=7.4
- 1.61
- Log(P)
- 2.5
- Log S
- -4.78
- Log(Vapor Pressure)
- -13.2
- Melting Point
- 178.41
- pKa Acid
- 5.13
- pKa Basic
- 4.1
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | P78536 | ADA17_HUMAN | Homo sapiens | 3 | 0.8454 |
| Disintegrin and metalloproteinase domain-containing protein 17 | P78536 | ADA17_HUMAN | Homo sapiens | 3 | 0.8454 |
| Pteridine reductase 1 | Q01782 | PTR1_LEIMA | Leishmania major | 4 | 0.8334 |
| Pteridine reductase 1 | Q01782 | PTR1_LEIMA | Leishmania major | 4 | 0.8334 |
| Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.8042 |
| Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.8042 |
| Flavoredoxin | Q72HI0 | Q72HI0_THET2 | Thermus thermophilus | 3 | 0.7968 |
| Flavoredoxin | Q72HI0 | Q72HI0_THET2 | Thermus thermophilus | 3 | 0.7968 |
| Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.7954 |
| Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.7954 |
| Nitric oxide synthase 1 | P29476 | NOS1_RAT | Rattus norvegicus | 3 | 0.7937 |
| Nitric oxide synthase 1 | P29476 | NOS1_RAT | Rattus norvegicus | 3 | 0.7937 |
| Insulin-degrading enzyme | P14735 | IDE_HUMAN | Homo sapiens | 3 | 0.7614 |
| Insulin-degrading enzyme | P14735 | IDE_HUMAN | Homo sapiens | 3 | 0.7614 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7526 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7526 |
| Beta-galactosidase | P00722 | BGAL_ECOLI | Escherichia coli | 3 | 0.7515 |
| Beta-galactosidase | P00722 | BGAL_ECOLI | Escherichia coli | 3 | 0.7515 |
| Caffeoyl-CoA O-methyltransferase | Q40313 | CAMT_MEDSA | Medicago sativa | 3 | 0.7511 |
| Caffeoyl-CoA O-methyltransferase | Q40313 | CAMT_MEDSA | Medicago sativa | 3 | 0.7511 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 3 | 0.7471 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 3 | 0.7471 |
| Nickel-binding periplasmic protein | P33590 | NIKA_ECOLI | Escherichia coli | 2 | 0.7389 |
| Nickel-binding periplasmic protein | P33590 | NIKA_ECOLI | Escherichia coli | 2 | 0.7389 |
| Homoserine dehydrogenase | P31116 | DHOM_YEAST | Saccharomyces cerevisiae | 3 | 0.7366 |
| Homoserine dehydrogenase | P31116 | DHOM_YEAST | Saccharomyces cerevisiae | 3 | 0.7366 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7242 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7242 |
| Cytosolic purine 5'-nucleotidase | P49902 | 5NTC_HUMAN | Homo sapiens | 2 | 0.7179 |
| Cytosolic purine 5'-nucleotidase | P49902 | 5NTC_HUMAN | Homo sapiens | 2 | 0.7179 |
| Cathepsin S | P25774 | CATS_HUMAN | Homo sapiens | 3 | 0.7077 |
| Cathepsin S | P25774 | CATS_HUMAN | Homo sapiens | 3 | 0.7077 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7075 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7075 |
| Nitric oxide synthase oxygenase | O34453 | NOSO_BACSU | Bacillus subtilis | 3 | 0.7072 |
| Nitric oxide synthase oxygenase | O34453 | NOSO_BACSU | Bacillus subtilis | 3 | 0.7072 |
| 4-hydroxyphenylacetate 3-monooxygenase | Q8YHT7 | Q8YHT7_BRUME | Brucella melitensis biotype 1 | 2 | 0.7059 |
| 4-hydroxyphenylacetate 3-monooxygenase | Q8YHT7 | Q8YHT7_BRUME | Brucella melitensis biotype 1 | 2 | 0.7059 |
| Proto-oncogene tyrosine-protein kinase Src | P00523 | SRC_CHICK | Gallus gallus | 3 | 0.7038 |
| Proto-oncogene tyrosine-protein kinase Src | P00523 | SRC_CHICK | Gallus gallus | 3 | 0.7038 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 3 | 0.7023 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 3 | 0.7023 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7003 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7003 |