Tatanan A

ID: ALA4460577

PubChem CID: 53231603

Max Phase: Preclinical

Molecular Formula: C36H48O9

Molecular Weight: 624.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@@H](c1cc(OC)c(OC)cc1OC)[C@H](C)[C@@H](/C(C)=C/c1cc(OC)c(OC)cc1OC)c1cc(OC)c(OC)cc1OC

Standard InChI:  InChI=1S/C36H48O9/c1-13-24(25-16-31(41-8)34(44-11)19-28(25)38-5)22(3)36(26-17-32(42-9)35(45-12)20-29(26)39-6)21(2)14-23-15-30(40-7)33(43-10)18-27(23)37-4/h14-20,22,24,36H,13H2,1-12H3/b21-14+/t22-,24+,36+/m0/s1

Standard InChI Key:  YHSWIYJJKPHZLA-KALZQYQPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4460577

   Tatanan A

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 624.77

Molecular Weight (Monoisotopic): 624.3298

AlogP: 7.78

#Rotatable Bonds: 16

Polar Surface Area: 83.07

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.83

CX LogD: 6.83

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.16

Np Likeness Score: 0.21

References

1. Dighe SN, Ekwudu O, Dua K, Chellappan DK, Katavic PL, Collet TA..  (2019)  Recent update on anti-dengue drug discovery.,  176  [PMID:31128447] [10.1016/j.ejmech.2019.05.010]

Source

Source(1):

• Scientific Literature