(+)-Myristinin A

ID: ALA465365

Cas Number: 145904-69-4

PubChem CID: 497359

Max Phase: Preclinical

Molecular Formula: C33H40O7

Molecular Weight: 548.68

Molecule Type: Small molecule

Names and Identifiers

Synonyms: (+)-Myristinin A | (+)-Myristinin A|CHEMBL465365|Myristinin A|1-[2,4,6-trihydroxy-3-[(2S,4R)-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]dodecan-1-one|1-(2,4,6-TRIHYDROXY-3-((2S,4R)-7-HYDROXY-2-(4-HYDROXYPHENYL)-3,4-DIHYDRO-2H-CHROMEN-4-YL)PHENYL)DODECAN-1-ONE|SCHEMBL3486855|CHEBI:169347|BDBM50250426|LMPK12020229|145904-69-4|1-[2,4,6-trihydroxy-3-[(2S,4R)-7-hydroxy-2-(4-hydroxyphenyl)chroman-4-yl]phenyl]dodecan-1-one|1-Dodecanone, 1-[3-[(2S,4R)-3,4-dihydro-7-hydroxy-2-(4-hydShow More⌵

Canonical SMILES:  CCCCCCCCCCCC(=O)c1c(O)cc(O)c([C@@H]2C[C@@H](c3ccc(O)cc3)Oc3cc(O)ccc32)c1O

Standard InChI:  InChI=1S/C33H40O7/c1-2-3-4-5-6-7-8-9-10-11-26(36)32-28(38)20-27(37)31(33(32)39)25-19-29(21-12-14-22(34)15-13-21)40-30-18-23(35)16-17-24(25)30/h12-18,20,25,29,34-35,37-39H,2-11,19H2,1H3/t25-,29+/m1/s1

Standard InChI Key:  JGXZVDAPLSTBGZ-IRPSRAIASA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA465365

   (+)-Myristinin A

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: 548.68

Molecular Weight (Monoisotopic): 548.2774

AlogP: 7.97

#Rotatable Bonds: 13

Polar Surface Area: 127.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.17

CX Basic pKa: ┄

CX LogP: 9.55

CX LogD: 9.48

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.11

Np Likeness Score: 1.31

References

1. Deng JZ, Starck SR, Li S, Hecht SM..  (2005)  (+)-Myristinins A and D from Knema elegans, which inhibit DNA polymerase beta and cleave DNA.,  68  (11): [PMID:16309311] [10.1021/np058064g]

Source

Source(1):

• Scientific Literature