beilschmieflavonoid B

ID: ALA1075889

PubChem CID: 44614522

Max Phase: Preclinical

Molecular Formula: C35H36O9

Molecular Weight: 600.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(c(O)c1OC)[C@H](O[C@@H]1C[C@@H](c3ccccc3)Oc3cc(OC)c(OC)c(OC)c31)C[C@@H](c1ccccc1)O2

Standard InChI:  InChI=1S/C35H36O9/c1-37-28-18-25-30(32(36)33(28)39-3)24(16-22(42-25)20-12-8-6-9-13-20)44-26-17-23(21-14-10-7-11-15-21)43-27-19-29(38-2)34(40-4)35(41-5)31(26)27/h6-15,18-19,22-24,26,36H,16-17H2,1-5H3/t22-,23-,24+,26+/m0/s1

Standard InChI Key:  DIBGCTMRCXOBNM-HPUZDQILSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1075889

   BEILSCHMIEFLAVONOID B

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: 600.66

Molecular Weight (Monoisotopic): 600.2359

AlogP: 7.28

#Rotatable Bonds: 9

Polar Surface Area: 94.07

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.50

CX Basic pKa: ┄

CX LogP: 5.63

CX LogD: 5.63

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.21

Np Likeness Score: 0.96

References

1. Lenta BN, Tantangmo F, Devkota KP, Wansi JD, Chouna JR, Soh RC, Neumann B, Stammler HG, Tsamo E, Sewald N..  (2009)  Bioactive constituents of the stem bark of Beilschmiedia zenkeri.,  72  (12): [PMID:19904919] [10.1021/np900341f]

Source

Source(1):

• Scientific Literature