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Mahuannin B
- Family: Plantae - Rhizophoraceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Biflavonoid
| Canonical Smiles | Oc1ccc(cc1)[C@H]1Oc2c(C[C@H]1O)c(O)cc1c2[C@H]2c3c(O)cc(cc3O[C@@](O1)([C@@H]2O)c1ccc(cc1)O)O |
|---|---|
| InChI | InChI=1S/C30H24O10/c31-15-5-1-13(2-6-15)27-21(36)11-18-19(34)12-23-25(28(18)38-27)26-24-20(35)9-17(33)10-22(24)39-30(40-23,29(26)37)14-3-7-16(32)8-4-14/h1-10,12,21,26-27,29,31-37H,11H2/t21-,26-,27-,29-,30+/m1/s1 |
| InChIKey | LQRHGTVFFPMWCG-LSBOWGMISA-N |
| Formula | C30H24O10 |
| HBA | 10 |
| HBD | 7 |
| MW | 544.51 |
| Rotatable Bonds | 2 |
| TPSA | 169.3 |
| LogP | 3.38 |
| Number Rings | 7 |
| Number Aromatic Rings | 4 |
| Heavy Atom Count | 40 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.2 |
| Exact Mass | 544.14 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cassipourea congoensis | Rhizophoraceae | Plantae | 2708747 |
Showing of synonyms
Mahuannin B
82796-37-0
LQRHGTVFFPMWCG-LSBOWGMISA-
FS-10620
InChI=1/C30H24O10/c31-15-5-1-13(2-6-15)27-21(36)11-18-19(34)12-23-25(28(18)38-27)26-24-20(35)9-17(33)10-22(24)39-30(40-23,29(26)37)14-3-7-16(32)8-4-14/h1-10,12,21,26-27,29,31-37H,11H2/t21-,26-,27-,29-,30+/m1/s1
- Takou DM, Waffo AFK, et al. (2019). Melanin Production Inhibitors from the West African Cassipourea congoensis. Planta Medica International Open 2019; 6(02): e50-e56. [View]
No compound-protein relationship available.
SMILES: c1ccccc1C23CC(c4c(O3)cccc4)c5c6c(ccc5O2)CCC(O6)c7ccccc7
Level: 2
Mol. Weight: 544.51 g/mol
SMILES: c1ccccc1C(O2)CCc(c2c34)ccc3OC5CC4c6c(O5)cccc6
Level: 1
Mol. Weight: 544.51 g/mol
SMILES: O1c2ccc(CCCO3)c3c2C(c4c(O5)cccc4)CC15c6ccccc6
Level: 1
Mol. Weight: 544.51 g/mol
SMILES: O1CCCc(c1c23)ccc2OC4CC3c5c(O4)cccc5
Level: 0
Mol. Weight: 544.51 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 544.51 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.31
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.090
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 4.69
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.190
- Plasma Protein Binding
- 82.06
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- 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
- Inhibitor
Excretion
- Clearance
- 9.610
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.680
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.050
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.290
- 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
- -7089.330
- Rat (Acute)
- 2.360
- Rat (Chronic Oral)
- 3.470
- Fathead Minnow
- 20.190
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 530.910
- Hydration Free Energy
- -3.160
- Log(D) at pH=7.4
- 3.150
- Log(P)
- 2.52
- Log S
- -5.16
- Log(Vapor Pressure)
- -10.16
- Melting Point
- 293.2
- pKa Acid
- 6.71
- pKa Basic
- 6.23
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.8822 |
| Histone deacetylase 4 | P56524 | HDAC4_HUMAN | Homo sapiens | 3 | 0.8817 |
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | O76083 | PDE9A_HUMAN | Homo sapiens | 3 | 0.8763 |
| Multidrug-efflux transporter 1 regulator | P39075 | BMRR_BACSU | Bacillus subtilis | 3 | 0.8501 |
| tyrosine--tRNA ligase | Q4QFJ7 | Q4QFJ7_LEIMA | Leishmania major | 4 | 0.7516 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7504 |
| Transcriptional regulator, PadR-like family | A2RI36 | A2RI36_LACLM | Lactococcus lactis subsp. cremoris | 3 | 0.7402 |
| 3-hydroxyanthranilate 3,4-dioxygenase | Q1LCS4 | 3HAO_CUPMC | Cupriavidus metallidurans | 2 | 0.7318 |
| Gag-Pol polyprotein | P12497 | POL_HV1N5 | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.7196 |
| Inorganic pyrophosphatase | Q3JUV5 | Q3JUV5_BURP1 | Burkholderia pseudomallei | 3 | 0.7149 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7108 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7055 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7039 |
| Acetolactate synthase, chloroplastic | P17597 | ILVB_ARATH | Arabidopsis thaliana | 2 | 0.7038 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.7015 |