Shearinine Q

ID: ALA4588799

PubChem CID: 145721020

Max Phase: Preclinical

Molecular Formula: C37H49NO8

Molecular Weight: 635.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)CC2=C(Cc3cc(C(=O)C[C@@H]4CC[C@@]5(O)C6=CC(=O)[C@@H](C(C)(C)O)O[C@H]6CC[C@]5(C)[C@@]4(C)C(=O)O)c(N)cc32)C(C)(C)O1

Standard InChI:  InChI=1S/C37H49NO8/c1-32(2)18-23-21-16-26(38)22(13-19(21)14-24(23)34(5,6)46-32)27(39)15-20-9-12-37(44)25-17-28(40)30(33(3,4)43)45-29(25)10-11-35(37,7)36(20,8)31(41)42/h13,16-17,20,29-30,43-44H,9-12,14-15,18,38H2,1-8H3,(H,41,42)/t20-,29-,30-,35+,36+,37+/m0/s1

Standard InChI Key:  YXXVAYATRZYNNA-UEBLGKCKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4588799

   ---

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: 635.80

Molecular Weight (Monoisotopic): 635.3458

AlogP: 5.19

#Rotatable Bonds: 5

Polar Surface Area: 156.38

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.95

CX Basic pKa: 2.26

CX LogP: 4.18

CX LogD: 1.12

Aromatic Rings: 1

Heavy Atoms: 46

QED Weighted: 0.25

Np Likeness Score: 1.85

References

1. Ariantari NP, Ancheeva E, Wang C, Mándi A, Knedel TO, Kurtán T, Chaidir C, Müller WEG, Kassack MU, Janiak C, Daletos G, Proksch P..  (2019)  Indole Diterpenoids from an Endophytic Penicillium sp.,  82  (6): [PMID:31117519] [10.1021/acs.jnatprod.8b00723]

Source

Source(1):

• Scientific Literature