(+/-)-Tatarinoid D; (3R*,4R*,5R*)-5-(3,4-dimethoxyphenyl)tetrahydro-4-(methyl)-3-furanyl-(3,4-dimethoxyphenyl)methanone

ID: ALA4208995

Chembl Id: CHEMBL4208995

PubChem CID: 145965404

Max Phase: Preclinical

Molecular Formula: C22H26O6

Molecular Weight: 386.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)[C@H]2CO[C@@H](c3ccc(OC)c(OC)c3)[C@@H]2C)cc1OC

Standard InChI:  InChI=1S/C22H26O6/c1-13-16(21(23)14-6-8-17(24-2)19(10-14)26-4)12-28-22(13)15-7-9-18(25-3)20(11-15)27-5/h6-11,13,16,22H,12H2,1-5H3/t13-,16+,22-/m1/s1

Standard InChI Key:  GVPSYGVVQGXQLX-JFUMZLFPSA-N

Alternative Forms

1. Parent:

   

   ALA4208995

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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: 386.44

Molecular Weight (Monoisotopic): 386.1729

AlogP: 3.93

#Rotatable Bonds: 7

Polar Surface Area: 63.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.18

CX LogD: 3.18

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: 0.56

References

1. 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