3-alpha-tigloylmelianol

ID: ALA4475021

PubChem CID: 155537407

Max Phase: Preclinical

Molecular Formula: C35H54O5

Molecular Weight: 554.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C=C(\C)C(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H]([C@@H]5C[C@H]([C@@H]6OC6(C)C)O[C@H]5O)CC[C@]4(C)C3=CC[C@H]2C1(C)C

Standard InChI:  InChI=1S/C35H54O5/c1-10-20(2)29(36)39-27-15-16-33(7)23-14-18-34(8)22(21-19-25(38-30(21)37)28-32(5,6)40-28)13-17-35(34,9)24(23)11-12-26(33)31(27,3)4/h10-11,21-23,25-28,30,37H,12-19H2,1-9H3/b20-10+/t21-,22+,23-,25+,26-,27+,28-,30+,33+,34-,35+/m0/s1

Standard InChI Key:  DSOLXMHDQJAGIK-VZKXGLGDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4475021

   ---

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: 554.81

Molecular Weight (Monoisotopic): 554.3971

AlogP: 7.37

#Rotatable Bonds: 4

Polar Surface Area: 68.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.17

CX Basic pKa: ┄

CX LogP: 7.23

CX LogD: 7.23

Aromatic Rings: ┄

Heavy Atoms: 40

QED Weighted: 0.17

Np Likeness Score: 3.55

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