(+)-Acuminatin

ID: ALA571195

Chembl Id: CHEMBL571195

Cas Number: 41744-39-2

PubChem CID: 6441048

Max Phase: Preclinical

Molecular Formula: C21H24O4

Molecular Weight: 340.42

Molecule Type: Small molecule

Names and Identifiers

Synonyms: (+)-Acuminatin | Acuminatin | Acuminatin|41744-39-2|(+)-Acuminatin|JA2WFP75V2|CHEMBL571195|(2R,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran|UNII-JA2WFP75V2|SCHEMBL11282793|CHEBI:132649|DTXSID201317357|HY-N2817|BDBM50303154|AKOS032948844|FS-9883|CS-0023377|Q27281398|(2R,3R)-2-(3,4-DIMETHOXYPHENYL)-2,3-DIHYDRO-7-METHOXY-3-METHYL-5-(1E)-1-PROPEN-1-YLBENZOFURAN|(2R,3R)-2-(3,4-Dimethoxyphenyl)-7-methoxy-3-methyl-5-((E)-prop-1-en-1-yl)-2,3-dihydrobenzofurShow More⌵

Canonical SMILES:  C/C=C/c1cc(OC)c2c(c1)[C@@H](C)[C@H](c1ccc(OC)c(OC)c1)O2

Standard InChI:  InChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6-13,20H,1-5H3/b7-6+/t13-,20-/m1/s1

Standard InChI Key:  ITFKWUHXYCXXFF-XSOBDOKWSA-N

Alternative Forms

1. Parent:

   

   ALA571195

   ACUMINATIN

Molecule Features

Natural Product: No

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

Calculated Properties

Molecular Weight: 340.42

Molecular Weight (Monoisotopic): 340.1675

AlogP: 4.98

#Rotatable Bonds: 5

Polar Surface Area: 36.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.65

CX LogD: 4.65

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.77

Np Likeness Score: 1.41

References

1. Coy ED, Cuca LE, Sefkow M..  (2009)  COX, LOX and platelet aggregation inhibitory properties of Lauraceae neolignans.,  19  (24): [PMID:19880317] [10.1016/j.bmcl.2009.10.069]

2. Barros LF, Barison A, Salvador MJ, de Mello-Silva R, Cabral EC, Eberlin MN, Stefanello ME..  (2009)  Constituents of the leaves of Magnolia ovata.,  72  (8): [PMID:19658431] [10.1021/np900203y]

3. Zhang WY, Feng XL, Lu D, Gao H, Yu Y, Yao XS..  (2018)  New lignans attenuating cognitive deterioration of Aβ transgenic flies discovered in Acorus tatarinowii.,  28  (4): [PMID:29307497] [10.1016/j.bmcl.2017.08.015]

Source

Source(1):

• Scientific Literature