(+)-Myristinin D

ID: ALA448072

PubChem CID: 497362

Max Phase: Preclinical

Molecular Formula: C36H38O7

Molecular Weight: 582.69

Molecule Type: Small molecule

Names and Identifiers

Synonyms: (+)-Myristinin D | (+)-Myristinin D|CHEMBL448072|Myristinis D|BDBM50250427|9-phenyl-1-[2,4,6-trihydroxy-3-[(2S,4R)-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]nonan-1-one|1-Nonanone, 1-[3-[(2S,4R)-3,4-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-2H-1-benzopyran-4-yl]-2,4,6-trihydroxyphenyl]-9-phenyl-|9-phenyl-1-[2,4,6-trihydroxy-3-[(2S,4R)-7-hydroxy-2-(4-hydroxyphenyl)chroman-4-yl]phenyl]nonan-1-one

Canonical SMILES:  O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)c([C@@H]2C[C@@H](c3ccc(O)cc3)Oc3cc(O)ccc32)c1O

Standard InChI:  InChI=1S/C36H38O7/c37-25-16-14-24(15-17-25)32-21-28(27-19-18-26(38)20-33(27)43-32)34-30(40)22-31(41)35(36(34)42)29(39)13-9-4-2-1-3-6-10-23-11-7-5-8-12-23/h5,7-8,11-12,14-20,22,28,32,37-38,40-42H,1-4,6,9-10,13,21H2/t28-,32+/m1/s1

Standard InChI Key:  NWJOIWGNEIDTTG-NSJVFKKDSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA448072

   (+)-Myristinin D

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: 582.69

Molecular Weight (Monoisotopic): 582.2618

AlogP: 8.03

#Rotatable Bonds: 12

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: 9.79

CX LogD: 9.72

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.08

Np Likeness Score: 1.18

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