Botryorhodine J

ID: ALA4202576

Chembl Id: CHEMBL4202576

PubChem CID: 139590087

Max Phase: Preclinical

Molecular Formula: C21H24O6

Molecular Weight: 372.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCOCc1c(O)cc(C)c2c1Oc1c(C)cc(O)c(C)c1OC2=O

Standard InChI:  InChI=1S/C21H24O6/c1-5-6-7-25-10-14-16(23)8-11(2)17-20(14)26-18-12(3)9-15(22)13(4)19(18)27-21(17)24/h8-9,22-23H,5-7,10H2,1-4H3

Standard InChI Key:  PNEVDBWCRSYOTH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4202576

   ---

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: 372.42

Molecular Weight (Monoisotopic): 372.1573

AlogP: 4.66

#Rotatable Bonds: 5

Polar Surface Area: 85.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.84

CX Basic pKa:

CX LogP: 5.09

CX LogD: 4.96

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.45

Np Likeness Score: 0.97

References

1. Pang X, Lin X, Yang J, Zhou X, Yang B, Wang J, Liu Y..  (2018)  Spiro-Phthalides and Isocoumarins Isolated from the Marine-Sponge-Derived Fungus Setosphaeria sp. SCSIO41009.,  81  (8): [PMID:30091601] [10.1021/acs.jnatprod.8b00345]

Source

Source(1):

• Scientific Literature