Bipolahydroquinone A

ID: ALA4457625

PubChem CID: 145721082

Max Phase: Preclinical

Molecular Formula: C28H42O7

Molecular Weight: 490.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)C(=O)[C@@H](C)c1cc(O)c2c(c1O)O[C@]1(C)CC[C@H]3O[C@@H](C(C)(C)O)CC[C@]3(C)[C@H]1[C@@H]2O

Standard InChI:  InChI=1S/C28H42O7/c1-8-14(2)21(30)15(3)16-13-17(29)20-23(32)25-27(6)11-9-18(26(4,5)33)34-19(27)10-12-28(25,7)35-24(20)22(16)31/h13-15,18-19,23,25,29,31-33H,8-12H2,1-7H3/t14-,15-,18+,19+,23+,25+,27-,28+/m0/s1

Standard InChI Key:  JUYDYDOXISKJMP-NMOAWYSDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4457625

   ---

Molecule Features

Natural Product: Yes

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: 490.64

Molecular Weight (Monoisotopic): 490.2931

AlogP: 4.74

#Rotatable Bonds: 5

Polar Surface Area: 116.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.79

CX Basic pKa: ┄

CX LogP: 4.30

CX LogD: 4.30

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.44

Np Likeness Score: 2.30

References

1. Long Y, Tang T, Wang LY, He B, Gao K..  (2019)  Absolute Configuration and Biological Activities of Meroterpenoids from an Endophytic Fungus of Lycium barbarum.,  82  (8): [PMID:31397570] [10.1021/acs.jnatprod.9b00288]

Source

Source(1):

• Scientific Literature