Hypomycin E

ID: ALA4787050

PubChem CID: 156580810

Max Phase: Preclinical

Molecular Formula: C29H26O9

Molecular Weight: 518.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC1=C2c3c4c5c(c(O)cc(OC)c5c5c(OC)cc(O)c(c35)C1=O)C(=O)C[C@]41C[C@](C)(O)[C@H]2[C@]1(C)O

Standard InChI:  InChI=1S/C29H26O9/c1-27(34)9-29-8-12(32)15-10(30)6-14(37-4)18-17-13(36-3)7-11(31)16-19(17)21(23(29)20(15)18)22(25(38-5)24(16)33)26(27)28(29,2)35/h6-7,26,30-31,34-35H,8-9H2,1-5H3/t26-,27-,28-,29-/m0/s1

Standard InChI Key:  HBHMUVWHVZGKTK-DZUOILHNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4787050

   ---

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: 518.52

Molecular Weight (Monoisotopic): 518.1577

AlogP: 3.33

#Rotatable Bonds: 3

Polar Surface Area: 142.75

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.04

CX Basic pKa: ┄

CX LogP: 2.04

CX LogD: 1.95

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.38

Np Likeness Score: 1.84

References

1. Al Subeh ZY,Raja HA,Monro S,Flores-Bocanegra L,El-Elimat T,Pearce CJ,McFarland SA,Oberlies NH.  (2020)  Enhanced Production and Anticancer Properties of Photoactivated Perylenequinones.,  83  (8): [PMID:32786877] [10.1021/acs.jnatprod.0c00492]

Source

Source(1):

• Scientific Literature