(R)-4-(2-methoxy-4-nitrophenoxy)-3-(2-((4aR,6aS,7R,10aS,10bR)-3,3,6a,10b-tetramethyl-8-methylenedecahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl)ethylidene)dihydrofuran-2(3H)-one

ID: ALA4476319

PubChem CID: 155538318

Max Phase: Preclinical

Molecular Formula: C30H39NO8

Molecular Weight: 541.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1CC[C@@H]2[C@]3(C)COC(C)(C)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1Oc1ccc([N+](=O)[O-])cc1OC

Standard InChI:  InChI=1S/C30H39NO8/c1-18-7-12-25-29(4,14-13-26-30(25,5)17-37-28(2,3)39-26)21(18)10-9-20-24(16-36-27(20)32)38-22-11-8-19(31(33)34)15-23(22)35-6/h8-9,11,15,21,24-26H,1,7,10,12-14,16-17H2,2-6H3/b20-9+/t21-,24+,25+,26-,29+,30+/m1/s1

Standard InChI Key:  WCIUEFVSJCGKLV-JNBFQFDTSA-N

Molfile:  

 
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M  CHG  2  39   1  41  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4476319

   ---

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: 541.64

Molecular Weight (Monoisotopic): 541.2676

AlogP: 5.76

#Rotatable Bonds: 6

Polar Surface Area: 106.36

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.48

CX LogD: 5.48

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.15

Np Likeness Score: 1.73

References

1. Kandanur SGS, Tamang N, Golakoti NR, Nanduri S..  (2019)  Andrographolide: A natural product template for the generation of structurally and biologically diverse diterpenes.,  176  [PMID:31151068] [10.1016/j.ejmech.2019.05.022]

Source

Source(1):

• Scientific Literature