Bipolahydroquinone B

ID: ALA4527860

PubChem CID: 145721083

Max Phase: Preclinical

Molecular Formula: C28H38O7

Molecular Weight: 486.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(C)C(=O)c1coc2c3c(c(O)cc12)[C@@H](O)[C@@H]1[C@@]2(C)CC[C@H](C(C)(C)O)O[C@@H]2CC[C@@]1(C)O3

Standard InChI:  InChI=1S/C28H38O7/c1-7-14(2)21(30)16-13-33-23-15(16)12-17(29)20-22(31)25-27(5)10-8-18(26(3,4)32)34-19(27)9-11-28(25,6)35-24(20)23/h12-14,18-19,22,25,29,31-32H,7-11H2,1-6H3/t14?,18-,19-,22-,25-,27+,28-/m1/s1

Standard InChI Key:  XXFWORVXCSJJAD-DYPPFNBKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4527860

   ---

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: 486.61

Molecular Weight (Monoisotopic): 486.2618

AlogP: 5.29

#Rotatable Bonds: 4

Polar Surface Area: 109.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.69

CX Basic pKa: ┄

CX LogP: 3.81

CX LogD: 3.79

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.50

Np Likeness Score: 2.35

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