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Butyraxanthone B
- Family: Plantae - Clusiaceae
- Kingdom: Plantae
- Class: Xanthone
| Canonical Smiles | CC(=CCc1c(O)c(O)c(c2c1oc1cc3OC(C)(C)C=Cc3c(c1c2=O)O)CC=C(C)C)C |
|---|---|
| InChI | InChI=1S/C28H30O6/c1-14(2)7-9-17-21-26(32)22-20(13-19-16(23(22)29)11-12-28(5,6)34-19)33-27(21)18(10-8-15(3)4)25(31)24(17)30/h7-8,11-13,29-31H,9-10H2,1-6H3 |
| InChIKey | RSIYYKNXUHFPPG-UHFFFAOYSA-N |
| Formula | C28H30O6 |
| HBA | 6 |
| HBD | 3 |
| MW | 462.54 |
| Rotatable Bonds | 4 |
| TPSA | 100.13 |
| LogP | 6.26 |
| Number Rings | 4 |
| Number Aromatic Rings | 3 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.32 |
| Exact Mass | 462.2 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Pentadesma butyracea | Clusiaceae | Plantae | 198785 |
Showing of synonyms
Butyraxanthone B
5,8,9-trihydroxy-2,2-dimethyl-7,10-bis(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
5,8,9-trihydroxy-2,2-dimethyl-7,10-bis(3-methylbut-2-enyl)pyrano(3,2-b)xanthen-6-one
1141754-81-5
CHEMBL563210
FS-7911
5,8,9-trihydroxy-2,2-dimethyl-7,10-bis(3-methylbut-2-en-1-yl)-1,11-dioxatetracen-6-one
5,8,9-Trihydroxy-2,2-dimethyl-7,10-bis(3-methylbut-2-en-1-yl)-2H,6H-pyrano[3,2-b]xanthen-6-one
No compound-protein relationship available.
SMILES: O1CC=Cc(c2)c1cc(c23)oc4c(c3=O)cccc4
Level: 0
Mol. Weight: 462.54 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.43
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.86
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.03
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.08
- Plasma Protein Binding
- 51.42
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- Substrate
- CYP 2D6 Inhibitor
- Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 5.63
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.25
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.34
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 7.5
- Micronucleos
- Toxic
- NR-AhR
- Toxic
- 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
- -122.97
- Rat (Acute)
- 2.42
- Rat (Chronic Oral)
- 2.82
- Fathead Minnow
- 5.97
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Toxic
General Properties
- Boiling Point
- 525.52
- Hydration Free Energy
- -2.99
- Log(D) at pH=7.4
- 3.84
- Log(P)
- 7.55
- Log S
- -5.73
- Log(Vapor Pressure)
- -9.37
- Melting Point
- 205.46
- pKa Acid
- 8.53
- pKa Basic
- 6.94
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| 3'-5' exoribonuclease Rv2179c | P9WJ73 | EXRBN_MYCTU | Mycobacterium tuberculosis | 3 | 0.8194 |
| Capsid protein | Q9WBP8 | Q9WBP8_9VIRU | Adeno-associated virus - 1 | 3 | 0.8117 |
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | O76083 | PDE9A_HUMAN | Homo sapiens | 4 | 0.8028 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 3 | 0.7829 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7787 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.7767 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.7676 |
| Protein ppBat | Q8A8A4 | Q8A8A4_BACTN | Bacteroides thetaiotaomicron VPI-5482 | 3 | 0.7635 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7632 |
| Transcriptional regulator, PadR-like family | A2RI36 | A2RI36_LACLM | Lactococcus lactis subsp. cremoris | 2 | 0.7608 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7545 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | P62942 | FKB1A_HUMAN | Homo sapiens | 2 | 0.7394 |
| Lethal(3)malignant brain tumor-like protein 1 | Q9Y468 | LMBL1_HUMAN | Homo sapiens | 3 | 0.7277 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 3 | 0.7243 |
| Polyribonucleotide nucleotidyltransferase | A7ZS61 | PNP_ECO24 | Escherichia coli O139:H28 | 3 | 0.7209 |
| Sodium-dependent dopamine transporter | Q7K4Y6 | DAT_DROME | Drosophila melanogaster | 2 | 0.7149 |
| Sepiapterin reductase | Q64105 | SPRE_MOUSE | Mus musculus | 3 | 0.7031 |
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.7023 |
| Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase | Q9TQS6 | DHDH_MACFA | Macaca fascicularis | 3 | 0.7007 |