Hypholomin B

ID: ALA1224513

Chembl Id: CHEMBL1224513

Max Phase: Preclinical

Molecular Formula: C26H18O10

Molecular Weight: 490.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1cc(O)cc(C2c3c(cc(/C=C/c4ccc(O)c(O)c4)oc3=O)OC2c2ccc(O)c(O)c2)o1

Standard InChI:  InChI=1S/C26H18O10/c27-14-9-20(35-22(32)10-14)23-24-21(36-25(23)13-3-6-17(29)19(31)8-13)11-15(34-26(24)33)4-1-12-2-5-16(28)18(30)7-12/h1-11,23,25,27-31H/b4-1+

Standard InChI Key:  CGMQDMKDINCGOB-DAFODLJHSA-N

Alternative Forms

1. Parent:

   

   ALA1224513

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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: 490.42

Molecular Weight (Monoisotopic): 490.0900

AlogP: 3.56

#Rotatable Bonds: 4

Polar Surface Area: 170.80

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.09

CX Basic pKa:

CX LogP: 2.81

CX LogD: 2.32

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: 1.36

References

1. Pfütze S, Khamsim A, Surup F, Decock C, Matasyoh JC, Stadler M..  (2023)  Calamene-Type Sesqui-, Mero-, and Bis-sesquiterpenoids from Cultures of Heimiomyces sp., a Basidiomycete Collected in Africa.,  86  (2.0): [PMID:36779910] [10.1021/acs.jnatprod.2c01015]

Source

Source(1):

• Scientific Literature