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methyl 8b-O-methyl-4'-demethoxy-3',4'-methylenedioxyrocaglate ID: ALA2332222
PubChem CID: 71658233
Max Phase: Preclinical
Molecular Formula: C29H28O9
Molecular Weight: 520.53
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COC(=O)[C@H]1[C@@H](O)[C@@]2(OC)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc3c(c2)OCO3)[C@@H]1c1ccccc1
Standard InChI: InChI=1S/C29H28O9/c1-32-18-13-21(33-2)25-22(14-18)38-28(17-10-11-19-20(12-17)37-15-36-19)24(16-8-6-5-7-9-16)23(27(31)34-3)26(30)29(25,28)35-4/h5-14,23-24,26,30H,15H2,1-4H3/t23-,24-,26-,28+,29+/m1/s1
Standard InChI Key: LRAANIDQMLMHFL-IDAMAFBJSA-N
Molfile:
RDKit 2D
38 43 0 0 0 0 0 0 0 0999 V2000
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2.0510 -11.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0492 -9.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0467 -9.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6266 -11.6075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.5390 -10.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0300 -10.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8104 -10.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8032 -9.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0185 -9.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4368 -11.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5380 -10.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5697 -11.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2967 -12.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9924 -11.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9566 -10.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2292 -10.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0204 -12.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6527 -12.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2483 -11.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2435 -12.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4289 -12.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1725 -13.6681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8311 -14.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4920 -13.6713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3337 -8.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0515 -9.4506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0459 -8.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2263 -8.6424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4643 -9.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2178 -9.5260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3717 -8.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0286 -7.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 9 2 0
8 4 2 0
4 1 1 0
4 5 1 0
2 6 1 0
6 7 1 0
8 9 1 0
9 10 1 0
10 12 1 0
11 8 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 11 1 0
12 16 1 1
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 17 1 0
13 17 1 1
16 23 2 0
23 27 1 0
26 24 1 0
24 25 2 0
25 16 1 0
26 27 2 0
27 28 1 0
28 29 1 0
29 30 1 0
30 26 1 0
5 31 1 0
11 32 1 1
32 33 1 0
15 34 1 6
14 35 1 6
35 36 2 0
35 37 1 0
37 38 1 0
M END Associated Targets(Human) Molecule Features Natural Product: YesOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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: 520.53Molecular Weight (Monoisotopic): 520.1733AlogP: 3.51#Rotatable Bonds: 6Polar Surface Area: 101.91Molecular Species: NEUTRALHBA: 9HBD: 1#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 13.22CX Basic pKa: ┄CX LogP: 3.32CX LogD: 3.32Aromatic Rings: 3Heavy Atoms: 38QED Weighted: 0.49Np Likeness Score: 1.44
References 1. Pan L, Acuña UM, Li J, Jena N, Ninh TN, Pannell CM, Chai H, Fuchs JR, Carcache de Blanco EJ, Soejarto DD, Kinghorn AD.. (2013) Bioactive flavaglines and other constituents isolated from Aglaia perviridis., 76 (3): [PMID:23301897 ] [10.1021/np3007588 ]