Resorcinoside B

ID: ALA4522758

PubChem CID: 145721292

Max Phase: Preclinical

Molecular Formula: C37H54O11

Molecular Weight: 674.83

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H](CCCCCCC/C=C/C=C/CCc1cc(O)cc(O)c1Cc1c(O)cc(C)oc1=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C37H54O11/c1-4-23(2)31(47-37-35(44)34(43)33(42)32(22-38)48-37)17-15-13-11-9-7-5-6-8-10-12-14-16-25-19-26(39)20-30(41)27(25)21-28-29(40)18-24(3)46-36(28)45/h6,8,10,12,18-20,23,31-35,37-44H,4-5,7,9,11,13-17,21-22H2,1-3H3/b8-6+,12-10+/t23-,31+,32+,33+,34-,35+,37-/m0/s1

Standard InChI Key:  RLMXGHJONTXLSD-TYICELKXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4522758

   ---

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: 674.83

Molecular Weight (Monoisotopic): 674.3666

AlogP: 4.66

#Rotatable Bonds: 19

Polar Surface Area: 190.28

Molecular Species: NEUTRAL

HBA: 11

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.33

CX Basic pKa: ┄

CX LogP: 6.03

CX LogD: 5.68

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.08

Np Likeness Score: 1.71

References

1. Choi BK, Phan THT, Hwang S, Oh DC, Kang JS, Lee HS, Ngo TDN, Tran TTV, Shin HJ..  (2019)  Resorcinosides A and B, Glycosylated Alkylresorcinols from a Marine-Derived Strain of the Fungus Penicillium janthinellum.,  82  (11): [PMID:31668073] [10.1021/acs.jnatprod.9b00776]

Source

Source(1):

• Scientific Literature