Asperbutenolide A

ID: ALA5201393

PubChem CID: 168290892

Max Phase: Preclinical

Molecular Formula: C46H44O15

Molecular Weight: 836.84

Names and Identifiers

Canonical SMILES:  CC(C)=CCc1cc(C[C@@]2(C(=O)O)OC(=O)C(OC(C)(C)[C@@H](O)Cc3cc(C[C@@]4(C(=O)O)OC(=O)C(O)=C4c4ccc(O)cc4)ccc3O)=C2c2ccc(O)cc2)ccc1O

Standard InChI:  InChI=1S/C46H44O15/c1-24(2)5-8-29-19-25(6-17-33(29)49)23-46(43(57)58)37(28-11-15-32(48)16-12-28)39(41(54)61-46)59-44(3,4)35(51)21-30-20-26(7-18-34(30)50)22-45(42(55)56)36(38(52)40(53)60-45)27-9-13-31(47)14-10-27/h5-7,9-20,35,47-52H,8,21-23H2,1-4H3,(H,55,56)(H,57,58)/t35-,45+,46+/m0/s1

Standard InChI Key:  WYQAMKORCXLVBT-ZHAMERGFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5201393

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 836.84

Molecular Weight (Monoisotopic): 836.2680

AlogP: 5.64

#Rotatable Bonds: 15

Polar Surface Area: 257.81

Molecular Species: ACID

HBA: 13

HBD: 8

#RO5 Violations: 4

HBA (Lipinski): 15

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 2.89

CX Basic pKa: ┄

CX LogP: 7.36

CX LogD: 0.43

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.05

Np Likeness Score: 1.20

References

1. Li K, Chen S, Pang X, Cai J, Zhang X, Liu Y, Zhu Y, Zhou X..  (2022)  Natural products from mangrove sediments-derived microbes: Structural diversity, bioactivities, biosynthesis, and total synthesis.,  230  [PMID:35063731] [10.1016/j.ejmech.2022.114117]

Source

Source(1):

• Scientific Literature