1-O-methyllateriflorone

ID: ALA2368465

PubChem CID: 73355967

Max Phase: Preclinical

Molecular Formula: C34H40O9

Molecular Weight: 592.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO[C@@]12C=C3C(=O)O[C@]4(O[C@]35[C@@H](C1)C(C)(C)OC5(CC=C(C)C)C2=O)C(=O)C1=C(C=CC(C)(C)O1)C(=O)C4CC=C(C)C

Standard InChI:  InChI=1S/C34H40O9/c1-18(2)10-11-21-24(35)20-13-14-29(5,6)40-25(20)26(36)34(21)41-27(37)22-16-31(39-9)17-23-30(7,8)42-32(28(31)38,15-12-19(3)4)33(22,23)43-34/h10,12-14,16,21,23H,11,15,17H2,1-9H3/t21?,23-,31-,32?,33-,34+/m0/s1

Standard InChI Key:  HPXYRFJVBIOJKL-XVUCNPDJSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2368465

   1-O-METHYLLATERIFLORONE

Molecule Features

Natural Product: No

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: 592.69

Molecular Weight (Monoisotopic): 592.2672

AlogP: 4.56

#Rotatable Bonds: 5

Polar Surface Area: 114.43

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.84

CX LogD: 5.84

Aromatic Rings: ┄

Heavy Atoms: 43

QED Weighted: 0.33

Np Likeness Score: 2.77

References

1. Nicolaou KC..  (2005)  Joys of molecules. 2. Endeavors in chemical biology and medicinal chemistry.,  48  (18): [PMID:16134928] [10.1021/jm050524f]

2. Nicolaou KC..  (2005)  Joys of molecules. 2. Endeavors in chemical biology and medicinal chemistry.,  48  (18): [PMID:16134928] [10.1021/jm050524f]

Source

Source(1):

• Scientific Literature