fimbricalyx A

ID: ALA2409524

PubChem CID: 71623988

Max Phase: Preclinical

Molecular Formula: C36H34O7

Molecular Weight: 578.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC1=Cc2c(cc(OC3=C4C(=CC(=O)C4(C)C)c4cc(OC)c(C)cc4C3=O)c3cc(C)c(OC)cc23)C(C)(C)C1=O

Standard InChI:  InChI=1S/C36H34O7/c1-17-10-22-19(12-26(17)40-7)21-14-29(42-9)34(39)35(3,4)25(21)16-28(22)43-33-31-23(15-30(37)36(31,5)6)20-13-27(41-8)18(2)11-24(20)32(33)38/h10-16H,1-9H3

Standard InChI Key:  GOAXONQUIUAYOC-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2409524

   4-[(3,6-Dimethoxy-1,1,7-trimethyl-2-oxo-9-phenanthryl)oxy]-8-methoxy-3,3,7-trimethyl-cyclopenta[a]naphthalene-2,5-dione

Molecule Features

Natural Product: Yes

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: 578.66

Molecular Weight (Monoisotopic): 578.2305

AlogP: 6.84

#Rotatable Bonds: 5

Polar Surface Area: 88.13

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.84

CX LogD: 6.84

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.33

Np Likeness Score: 1.58

References

1. Seephonkai P, Pyne SG, Willis AC, Lie W..  (2013)  Bioactive compounds from the roots of Strophioblachia fimbricalyx.,  76  (7): [PMID:23806014] [10.1021/np400268d]

Source

Source(1):

• Scientific Literature