NA

ID: ALA3739461

Chembl Id: CHEMBL3739461

PubChem CID: 127041759

Max Phase: Preclinical

Molecular Formula: C46H40O14

Molecular Weight: 816.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(c3c1CC[C@@H](c1ccccc1)O3)[C@H]1c3c(cc(OC(=O)c4cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c4)c(C)c3OC)O[C@@](c3ccccc3)(O2)[C@@H]1O

Standard InChI:  InChI=1S/C46H40O14/c1-23-32(58-45(51)28-19-36(54-24(2)47)43(56-26(4)49)37(20-28)55-25(3)48)21-34-38(41(23)53-6)40-39-35(60-46(59-34,44(40)50)29-15-11-8-12-16-29)22-33(52-5)30-17-18-31(57-42(30)39)27-13-9-7-10-14-27/h7-16,19-22,31,40,44,50H,17-18H2,1-6H3/t31-,40+,44+,46-/m0/s1

Standard InChI Key:  HSSDLMKDXXTWNE-HTEXGLCGSA-N

Alternative Forms

1. Parent:

   

   ALA3739461

   ---

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: 816.81

Molecular Weight (Monoisotopic): 816.2418

AlogP: 7.20

#Rotatable Bonds: 9

Polar Surface Area: 171.58

Molecular Species: NEUTRAL

HBA: 14

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.52

CX Basic pKa:

CX LogP: 7.47

CX LogD: 7.47

Aromatic Rings: 5

Heavy Atoms: 60

QED Weighted: 0.12

Np Likeness Score: 1.13

References

1. Toh ZS, Wang H, Yip YM, Lu Y, Lim BJ, Zhang D, Huang D..  (2015)  Phenolic group on A-ring is key for dracoflavan B as a selective noncompetitive inhibitor of α-amylase.,  23  (24): [PMID:26631440] [10.1016/j.bmc.2015.11.008]

Source

Source(1):

• Scientific Literature