Aurantinin B

ID: ALA4576007

PubChem CID: 155564348

Max Phase: Preclinical

Molecular Formula: C42H56O12

Molecular Weight: 752.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=CC2C(OC3OC(C)C(O)C(=O)C3O)CCCC2C2C(=O)OC(=O)/C(C)=C3/CC(O)C/C3=C/2C1/C=C/C=C/C=C(\C)CC(C)CC(O)C(C)C(=O)O

Standard InChI:  InChI=1S/C42H56O12/c1-20(15-21(2)16-32(44)24(5)39(48)49)11-8-7-9-12-27-22(3)17-30-28(13-10-14-33(30)53-42-38(47)37(46)36(45)25(6)52-42)35-34(27)31-19-26(43)18-29(31)23(4)40(50)54-41(35)51/h7-9,11-12,17,21,24-28,30,32-33,35-36,38,42-45,47H,10,13-16,18-19H2,1-6H3,(H,48,49)/b8-7+,12-9+,20-11+,29-23-,34-31-

Standard InChI Key:  IGJYFRPMZFDTHM-QLGJRNRYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4576007

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 752.90

Molecular Weight (Monoisotopic): 752.3772

AlogP: 4.42

#Rotatable Bonds: 11

Polar Surface Area: 197.12

Molecular Species: ACID

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.77

CX Basic pKa: ┄

CX LogP: 4.15

CX LogD: 1.57

Aromatic Rings: ┄

Heavy Atoms: 54

QED Weighted: 0.09

Np Likeness Score: 1.95

References

1. Kaspar F, Neubauer P, Gimpel M..  (2019)  Bioactive Secondary Metabolites from Bacillus subtilis: A Comprehensive Review.,  82  (7): [PMID:31287310] [10.1021/acs.jnatprod.9b00110]

Source

Source(1):

• Scientific Literature