mauritianin
ID: ALA3747539
Cas Number: 109008-28-8
PubChem CID: 10919701
Max Phase: Preclinical
Molecular Formula: C33H40O19
Molecular Weight: 740.66
Molecule Type: Small molecule
Associated Items:
This compound is not in our inventory system
Names and Identifiers
Canonical SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)46-9-17-21(39)25(43)30(52-32-27(45)24(42)20(38)11(2)48-32)33(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,30+,31+,32-,33-/m0/s1
Standard InChI Key: WRXVPTMENPZUIZ-MOVIZTNPSA-N
Molfile:
RDKit 2D
52 57 0 0 0 0 0 0 0 0999 V2000
5.1967 0.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4967 1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7948 0.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7930 -0.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4930 -1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1949 -0.7379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4942 -2.9904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2723 -10.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5793 -8.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2828 -7.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2213 -12.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9243 -10.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5238 -11.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5175 -10.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2177 -9.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.5048 -7.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8844 -9.8979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1011 -7.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4046 -8.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6993 -7.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6907 -5.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3874 -5.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0926 -5.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7264 -5.3587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 6 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 6
4 8 1 1
3 9 1 1
2 10 1 6
1 11 1 1
12 13 1 0
12 17 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 6
15 19 1 1
14 20 1 1
13 21 1 6
12 22 1 1
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31 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 6
27 23 1 6
28 7 1 1
29 24 1 6
30 25 1 6
34 35 2 0
35 36 1 0
36 39 2 0
38 37 2 0
37 34 1 0
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40 41 1 0
41 42 2 0
42 43 1 0
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46 47 2 0
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49 50 1 0
50 51 2 0
51 46 1 0
42 46 1 0
49 52 1 0
41 23 1 0
M ENDAlternative Forms
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 740.66 | Molecular Weight (Monoisotopic): 740.2164 | AlogP: -2.54 | #Rotatable Bonds: 8 |
| Polar Surface Area: 308.12 | Molecular Species: ACID | HBA: 19 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 19 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 6.37 | CX Basic pKa: ┄ | CX LogP: -1.29 | CX LogD: -2.45 |
| Aromatic Rings: 3 | Heavy Atoms: 52 | QED Weighted: 0.11 | Np Likeness Score: 1.83 |
References
| 1. Krasteva I, Bratkov V, Bucar F, Kunert O, Kollroser M, Kondeva-Burdina M, Ionkova I.. (2015) Flavoalkaloids and Flavonoids from Astragalus monspessulanus., 78 (11): [PMID:26558405] [10.1021/acs.jnatprod.5b00502] |
Source
Source(1):