Hypocrellin

ID: ALA4792950

Max Phase: Preclinical

Molecular Formula: C30H26O10

Molecular Weight: 546.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1C[C@@](C)(O)[C@H]6C(C)=O)c23)c54

Standard InChI:  InChI=1S/C30H26O10/c1-10(31)25-24-22-16-11(9-30(25,2)36)28(39-5)26(34)17-12(32)7-14(37-3)19(21(16)17)20-15(38-4)8-13(33)18(23(20)22)27(35)29(24)40-6/h7-8,25,34-36H,9H2,1-6H3/t25-,30+/m0/s1

Standard InChI Key:  VANSZAOQCMTTPB-SETSBSEESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4792950

   ---

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: 546.53

Molecular Weight (Monoisotopic): 546.1526

AlogP: 3.32

#Rotatable Bonds: 5

Polar Surface Area: 148.82

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.14

CX Basic pKa: 3.65

CX LogP: 2.55

CX LogD: 1.99

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.22

Np Likeness Score: 1.45

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]

2. Petrova ON,Lamarre I,Fasani F,Grillon C,Negrerie M.  (2020)  Soluble Guanylate Cyclase Inhibitors Discovered among Natural Compounds.,  83  (12.0): [PMID:33290062] [10.1021/acs.jnatprod.0c00854]

Source

Source(1):

• Scientific Literature